PhytoHub: Showing entry for Scoparone

Scoparone

Identification

PhytoHub ID

PHUB000245

Name

Scoparone

Systematic Name

Not Available

Synonyms

Dimethoxycoumarin
Dimethylesculetin

CAS Number

Not Available

Average Mass

206.197

Monoisotopic Mass

206.057908802

Chemical Formula

C₁₁H₁₀O₄

IUPAC Name

6,7-dimethoxy-2H-chromen-2-one

InChI Key

GUAFOGOEJLSQBT-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

SMILES

COC1=C(OC)C=C2C=CC(=O)OC2=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.06e-01 g/l
LogS (ALOGPS): -2.71
LogP (ALOGPS): 1.80
Hydrogen Acceptors: 3
Hydrogen Donors: 0
Rotatable Bond Count: 2
Polar Surface Area: 44.760000000000005
Refractivity: 54.475000000000016
Polarizability: 20.378001083474274
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.592532948517137
pKa (strongest acidic): Not Available
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 9055
PubChem: 8417
Chemistry Dashboard: DTXSID10152640
KNApSAcK: C00002498
FooDB (Compounds): FDB002774
PeakForestCompound: 000218

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Coumarins and Furanocoumarins
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Coumarins and derivatives
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Coumarins and derivatives
Alternative Parent Names: ["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations: ["coumarins"]
Substituent Names: ["1-benzopyran", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,3.1);(51.0,12.5);(52.0,3.1);(53.0,0.47);(55.0,6.3);(59.0,4.7);(63.0,10.9);(64.0,0.63);(65.0,9.4);(69.0,15.6);(75.0,3.1);(76.0,0.94);(77.0,14.1);(78.0,3.1);(79.0,35.9);(88.0,0.94);(89.0,46.9);(92.0,25.0);(93.0,4.7);(103.0,0.47);(104.0,3.1);(105.0,12.5);(106.0,3.1);(107.0,4.06);(108.0,4.7);(117.0,6.3);(119.0,6.3);(120.0,2.19);(121.0,7.8);(131.0,3.1);(133.0,4.7);(134.0,0.31);(135.0,42.2);(136.0,4.7);(145.0,4.7);(146.0,0.16);(147.0,6.3);(148.0,7.8);(149.0,7.8);(150.0,0.31);(163.0,59.3);(164.0,7.8);(178.0,28.1);(179.0,0.31);(191.0,64.1);(192.0,7.8);(206.0,99.99);(207.0,1.88);(208.0,3.1)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.5);(38.0,3.0);(39.0,2.1);(43.0,1.4);(50.0,6.0);(51.0,12.0);(52.0,1.4);(53.0,0.42);(55.0,3.0);(57.0,1.6);(59.0,3.2);(62.0,0.22);(63.0,5.2);(64.0,3.1);(65.0,2.3);(66.0,0.17);(69.0,13.4);(74.0,2.1);(75.0,2.0);(76.0,0.43);(77.0,5.5);(79.0,14.9);(89.0,4.0);(91.0,0.19);(92.0,7.7);(95.0,1.5);(103.0,2.7);(105.0,0.27);(107.0,14.2);(108.0,1.3);(117.0,2.5);(119.0,0.26);(120.0,7.6);(121.0,2.0);(133.0,2.2);(135.0,1.58);(136.0,1.4);(145.0,3.7);(148.0,3.9);(149.0,0.39);(162.0,1.1);(163.0,27.2);(164.0,2.6);(178.0,1.53);(179.0,1.5);(190.0,1.6);(191.0,45.7);(192.0,0.59);(206.0,99.99);(207.0,13.3);(208.0,1.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(28.0,3.1);(51.0,12.5);(52.0,3.1);(53.0,0.47);(55.0,6.3);(59.0,4.7);(63.0,10.9);(64.0,0.63);(65.0,9.4);(69.0,15.6);(75.0,3.1);(76.0,0.94);(77.0,14.1);(78.0,3.1);(79.0,35.9);(88.0,0.94);(89.0,46.9);(92.0,25.0);(93.0,4.7);(103.0,0.47);(104.0,3.1);(105.0,12.5);(106.0,3.1);(107.0,4.06);(108.0,4.7);(117.0,6.3);(119.0,6.3);(120.0,2.19);(121.0,7.8);(131.0,3.1);(133.0,4.7);(134.0,0.31);(135.0,42.2);(136.0,4.7);(145.0,4.7);(146.0,0.16);(147.0,6.3);(148.0,7.8);(149.0,7.8);(150.0,0.31);(163.0,59.3);(164.0,7.8);(178.0,28.1);(179.0,0.31);(191.0,64.1);(192.0,7.8);(206.0,99.99);(207.0,1.88);(208.0,3.1)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.5);(38.0,3.0);(39.0,2.1);(43.0,1.4);(50.0,6.0);(51.0,12.0);(52.0,1.4);(53.0,0.42);(55.0,3.0);(57.0,1.6);(59.0,3.2);(62.0,0.22);(63.0,5.2);(64.0,3.1);(65.0,2.3);(66.0,0.17);(69.0,13.4);(74.0,2.1);(75.0,2.0);(76.0,0.43);(77.0,5.5);(79.0,14.9);(89.0,4.0);(91.0,0.19);(92.0,7.7);(95.0,1.5);(103.0,2.7);(105.0,0.27);(107.0,14.2);(108.0,1.3);(117.0,2.5);(119.0,0.26);(120.0,7.6);(121.0,2.0);(133.0,2.2);(135.0,1.58);(136.0,1.4);(145.0,3.7);(148.0,3.9);(149.0,0.39);(162.0,1.1);(163.0,27.2);(164.0,2.6);(178.0,1.53);(179.0,1.5);(190.0,1.6);(191.0,45.7);(192.0,0.59);(206.0,99.99);(207.0,13.3);(208.0,1.6)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.12049744);(39.99436552,1.132585733);(41.00219012,2.791221483);(42.01001472,1.542682353);(53.00219012,1.500121057);(54.01001472,1.707882351);(55.01783932,2.346342882);(120.020578,1.766480481);(121.0284026,1.353229567);(136.0518764,2.008476949);(147.0440518,4.360664894);(148.0154921,2.132772402);(148.0518764,1.894465699);(150.0311413,2.513757202);(152.0467905,3.067161688);(153.0546151,1.963007232);(160.0518764,3.009345793);(161.059701,1.89109255);(162.0311413,4.17078242);(162.0675256,6.351954475);(163.0389659,8.225276824);(164.0467905,2.132353361);(174.0311413,2.234598126);(175.0389659,1.574705806);(176.0467905,7.252454724);(177.0546151,3.497931642);(178.0624397,8.699135879);(190.0260554,2.968724585);(191.03388,5.123433612);(205.0495292,1.881213337);(206.0573538,7.785647453)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.19705423);(26.01510062,0.9325443856);(41.00219012,1.70383034);(42.01001472,0.9034093103);(120.020578,1.262185914);(136.0518764,1.337742636);(147.0440518,2.421421);(148.0154921,1.898670578);(148.0518764,0.9701966674);(150.0311413,2.059014319);(151.0389659,0.9553215938);(152.0467905,3.409441369);(153.0546151,2.138945766);(154.0624397,1.249471819);(160.0518764,2.393981172);(161.059701,1.242948926);(162.0311413,2.63638487);(162.0675256,4.558167361);(163.0389659,5.216044822);(164.0467905,1.175690651);(174.0311413,1.311623031);(175.0389659,1.021910637);(176.0467905,4.527585733);(177.0546151,2.394077781);(178.0624397,6.103070058);(188.0467905,1.115240118);(189.0546151,0.898368679);(190.0260554,1.763147978);(191.03388,2.778502487);(205.0495292,1.248789674);(206.0573538,5.017813517)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.19705423);(26.01510062,0.9325443856);(41.00219012,1.70383034);(42.01001472,0.9034093103);(120.020578,1.262185914);(136.0518764,1.337742636);(147.0440518,2.421421);(148.0154921,1.898670578);(148.0518764,0.9701966674);(150.0311413,2.059014319);(151.0389659,0.9553215938);(152.0467905,3.409441369);(153.0546151,2.138945766);(154.0624397,1.249471819);(160.0518764,2.393981172);(161.059701,1.242948926);(162.0311413,2.63638487);(162.0675256,4.558167361);(163.0389659,5.216044822);(164.0467905,1.175690651);(174.0311413,1.311623031);(175.0389659,1.021910637);(176.0467905,4.527585733);(177.0546151,2.394077781);(178.0624397,6.103070058);(188.0467905,1.115240118);(189.0546151,0.898368679);(190.0260554,1.763147978);(191.03388,2.778502487);(205.0495292,1.248789674);(206.0573538,5.017813517)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(77.038094,2.598831);(78.032471,0.978179);(78.046799,1.394918);(79.053581,2.332581);(82.877708,1.03606);(83.839676,0.573016);(89.038933,9.272443);(90.024796,2.373097);(90.045685,6.256873);(91.054649,8.930949);(92.058823,1.516467);(95.050308,2.575679);(100.997993,1.227065);(102.046097,6.361058);(105.046883,7.541819);(105.933876,1.232853);(106.043777,3.154483);(106.804375,1.296521);(107.021736,1.632228);(107.049477,40.169011);(107.854996,0.578804);(107.880402,1.192337);(108.057487,6.598368);(108.083267,4.254211);(109.06424,1.198125);(110.037262,0.839266);(117.031403,4.659374);(118.039963,6.395786);(119.048904,7.304509);(119.514557,1.209701);(120.050529,0.914511);(121.030731,2.760896);(133.025787,5.145569);(134.03624,6.141112);(135.041275,8.363721);(136.052155,8.884644);(137.944077,1.088152);(139.038116,0.995543);(140.038513,0.596168);(145.034424,6.910922);(145.864502,1.024483);(146.037155,14.313828);(147.041382,3.750651);(148.051727,11.877062);(149.061279,1.192337);(150.716965,1.296521);(151.036621,2.48307);(151.075592,46.061237);(161.019928,2.575679);(162.029755,8.589454);(162.814621,0.758233);(163.038925,30.803959);(163.071075,1.018695);(163.408218,0.480407);(164.044815,1.840597);(174.007202,0.868206);(174.031525,2.593043);(175.037125,1.192337);(177.019073,3.223939);(178.027878,4.896683);(179.073395,11.431383);(180.264618,0.370435);(189.018799,1.800081);(191.034439,49.800313);(192.041199,16.756381);(193.044724,0.781386);(204.72403,1.12288);(207.065613,100.0);(208.066818,6.361058);(209.499634,0.931875);(209.788895,0.694565);(210.27037,0.468831);(219.060425,1.273369);(1893.269165,0.983967);(2001.351074,1.840597)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.04842,2.8);(135.04265,1.9);(136.05035,3.4);(145.02203,1.0);(146.03606,3.0);(148.052,2.5);(151.07542,14.01);(163.03575,4.2);(179.06935,5.51);(191.03397,7.41);(192.04054,4.8);(206.05833,2.0);(207.0656,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(68.995,1.2);(77.03785,4.8);(78.04661,3.0);(79.05174,1.9);(80.05817,2.5);(89.04036,4.5);(90.04619,8.71);(91.054,32.83);(92.05779,1.4);(102.04739,8.01);(103.05122,1.0);(105.03604,2.5);(106.03798,4.4);(107.04877,74.07);(108.05633,17.52);(109.05908,1.8);(117.03247,7.81);(118.04373,7.51);(119.04754,8.41);(120.05015,1.5);(121.06512,14.61);(122.07011,1.7);(133.02792,15.02);(134.0351,13.41);(135.0416,15.12);(136.05067,19.42);(137.04956,1.9);(145.02928,14.51);(146.03722,44.74);(147.04396,13.81);(148.05098,20.52);(149.05312,1.2);(151.07553,96.6);(152.07877,10.91);(153.08435,1.8);(161.02441,1.4);(162.0287,7.61);(163.03876,67.77);(164.0424,10.31);(167.44089,1.0);(173.02184,3.6);(174.02997,1.3);(179.07204,4.1);(191.03415,100.0);(192.03894,15.32);(193.04134,1.2);(207.06606,6.71)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05542,1.2);(107.04811,3.1);(108.05539,1.0);(121.06589,1.6);(136.05241,2.6);(146.03664,3.3);(147.04066,1.0);(148.05125,3.1);(151.07449,13.71);(152.07787,1.5);(163.03923,6.31);(179.0699,4.2);(191.03375,7.41);(192.04395,3.2);(206.05835,1.8);(207.06483,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.03658,3.8);(78.04692,2.8);(79.05534,2.9);(80.061,1.6);(89.03562,3.1);(90.04606,13.81);(91.05437,27.03);(93.0284,1.0);(102.04774,9.01);(105.03134,4.3);(106.03975,9.21);(107.04931,68.87);(108.05611,17.72);(109.05794,1.4);(117.03389,5.71);(118.0377,10.31);(119.04726,12.61);(121.06403,11.21);(129.02927,1.4);(133.02632,11.51);(134.03648,6.21);(135.04317,31.53);(136.05174,19.82);(137.05429,1.9);(145.02728,10.31);(146.03545,39.14);(147.04381,11.51);(148.05127,19.52);(149.05528,2.2);(151.07568,100.0);(152.07678,8.21);(162.03157,6.51);(163.03986,64.66);(164.03912,6.31);(173.02164,3.9);(174.03009,6.81);(175.04297,2.5);(179.06923,4.0);(189.01689,2.9);(191.03419,91.49);(192.03748,21.42);(207.06299,6.41)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05542,1.2);(107.04811,3.1);(121.06589,1.6);(136.05241,2.6);(146.03664,3.3);(148.05125,3.1);(151.07449,13.7);(152.07787,1.5);(163.03923,6.3);(179.0699,4.2);(191.03375,7.4);(192.04395,3.2);(206.05835,1.8);(207.06483,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.03658,3.8);(78.04692,2.8);(79.05534,2.9);(80.061,1.6);(89.03562,3.1);(90.04606,13.8);(91.05437,27.0);(102.04774,9.0);(105.03134,4.3);(106.03975,9.2);(107.04931,68.9);(108.05611,17.7);(109.05794,1.4);(117.03389,5.7);(118.0377,10.3);(119.04726,12.6);(121.06403,11.2);(129.02927,1.4);(133.02632,11.5);(134.03648,6.2);(135.04317,31.5);(136.05174,19.8);(137.05429,1.9);(145.02728,10.3);(146.03545,39.1);(147.04381,11.5);(148.05127,19.5);(149.05528,2.2);(151.07568,100.0);(152.07678,8.2);(162.03157,6.5);(163.03986,64.7);(164.03912,6.3);(173.02164,3.9);(174.03009,6.8);(175.04297,2.5);(179.06923,4.0);(189.01689,2.9);(191.03419,91.5);(192.03748,21.4);(207.06299,6.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.9857,1.33);(136.053,1.44);(146.0384,1.15);(147.0447,1.09);(148.0512,1.26);(151.0757,7.03);(163.0381,2.13);(166.9914,2.41);(168.917,4.73);(175.0374,2.26);(179.0723,4.12);(191.0349,2.26);(192.0436,3.2);(207.0654,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(102.0448,1.29);(104.9938,3.04);(106.0657,1.33);(107.0471,18.27);(108.0535,4.31);(118.0387,1.95);(119.0456,9.66);(121.0648,6.61);(123.0041,4.33);(124.0825,1.89);(125.0004,2.84);(129.0853,1.15);(131.0441,1.87);(133.0287,3.19);(134.038,1.3);(135.0434,5.22);(136.0506,14.62);(139.0016,1.13);(140.97,1.37);(145.0222,2.24);(146.0361,14.26);(147.0405,8.93);(148.0494,15.7);(149.0521,4.32);(151.0735,75.44);(153.8891,5.54);(162.03,4.67);(163.0395,27.76);(164.0448,8.52);(166.9863,2.9);(168.9141,4.66);(173.0231,2.69);(174.031,3.73);(175.031,1.47);(178.0567,1.41);(179.0657,24.39);(189.0082,1.45);(191.0341,40.85);(192.0402,30.1);(207.064,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(151.0755,4.08);(179.0696,3.86);(191.0335,1.22);(192.0401,2.38);(207.0651,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(100.9125,1.31);(101.0372,1.67);(102.0454,6.12);(103.0475,1.14);(105.0304,3.67);(106.0407,6.33);(107.0492,100.0);(108.8796,1.09);(117.0322,8.71);(118.0401,10.91);(119.0472,10.75);(121.0289,3.73);(123.0781,1.41);(125.0026,1.46);(129.0358,1.55);(133.0263,9.92);(134.0373,2.07);(135.0435,13.48);(138.0245,1.37);(138.9318,1.41);(145.028,7.54);(146.0337,9.34);(147.0403,6.2);(148.0547,1.42);(151.0736,5.05);(153.8946,1.28);(161.022,2.18);(162.028,4.13);(163.0365,9.29);(177.4317,1.3);(190.0174,1.14);(191.033,18.35)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(206.05739,2.5);(207.06517,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05405,1.3);(107.04935,4.1);(135.04492,1.9);(136.05119,1.9);(146.03535,2.9);(148.05061,2.8);(151.07492,15.7);(152.07697,1.3);(163.0376,3.3);(164.04724,1.1);(179.06982,5.5);(191.034,8.0);(192.03983,6.3);(206.05849,2.8);(207.065,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.0186,1.14);(65.04,8.63);(68.9991,1.1);(76.0324,1.34);(77.0395,23.3);(78.0471,19.13);(79.0553,14.04);(80.0625,4.76);(89.0393,19.45);(90.0473,23.9);(91.055,36.27);(93.0327,2.67);(102.0471,9.54);(105.0343,8.2);(106.0413,9.31);(107.0498,100.0);(108.0563,7.61);(117.0334,10.34);(118.0414,13.34);(119.0492,9.12);(121.0296,6.89);(133.0285,11.24);(134.0359,9.39);(135.0441,18.54);(136.051,3.29);(145.0284,9.36);(146.0365,15.47);(147.0434,5.65);(148.0516,3.0);(151.0753,8.75);(161.0236,1.77);(162.0304,3.95);(163.0391,13.9);(173.0237,1.7);(189.0179,1.58);(191.0332,22.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0393,1.04);(91.0548,4.89);(107.0494,6.5);(108.0564,3.6);(118.041,1.86);(119.0485,1.78);(121.065,8.91);(123.0795,1.31);(128.945,1.43);(130.9602,1.4);(133.0269,1.01);(135.0453,2.5);(136.0518,14.99);(145.0271,1.17);(146.0361,13.07);(147.0431,1.07);(148.0516,18.04);(151.0754,86.99);(162.0329,1.56);(163.0404,28.06);(164.045,4.58);(174.0309,5.16);(179.0699,25.75);(191.0338,34.33);(192.0415,29.06);(207.0651,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05405,1.3);(107.04935,4.05);(108.05757,1.01);(135.04492,1.91);(136.05119,1.94);(146.03535,2.9);(148.05061,2.82);(151.07492,15.67);(152.07697,1.27);(163.0376,3.27);(164.04724,1.06);(179.06982,5.46);(191.034,8.02);(192.03983,6.32);(206.05849,2.76);(207.065,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(206.05627,2.4);(207.06564,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.04842,2.8);(135.04265,1.9);(136.05035,3.4);(146.03606,3.0);(148.052,2.5);(151.07542,14.0);(163.03575,4.2);(179.06935,5.5);(191.03397,7.4);(192.04054,4.8);(206.05833,2.0);(207.0656,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.03919,30.9);(78.04993,6.8);(89.0386,18.2);(90.04559,22.5);(91.05423,6.2);(92.02803,3.9);(94.03432,4.6);(101.04018,5.1);(105.03654,11.7);(106.0387,7.1);(107.04869,100.0);(108.04945,6.6);(117.02686,8.8);(118.04465,5.6);(119.04671,3.5);(121.02669,8.6);(124.61446,2.9);(133.02579,10.8);(134.03375,17.7);(135.04646,16.7);(136.05045,3.1);(145.02391,7.6);(146.03561,5.4);(147.02896,4.6);(148.03094,4.3);(151.07222,3.1);(152.08131,2.6);(162.01303,3.9);(164.03943,3.5);(173.02858,3.4);(175.03055,3.5);(178.02206,6.6);(191.03735,10.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(206.05721,1.9);(207.06485,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(68.995,1.2);(77.03785,4.8);(78.04661,3.0);(79.05174,1.9);(80.05817,2.5);(89.04036,4.5);(90.04619,8.7);(91.054,32.8);(92.05779,1.4);(102.04739,8.0);(105.03604,2.5);(106.03798,4.4);(107.04877,74.1);(108.05633,17.5);(109.05908,1.8);(117.03247,7.8);(118.04373,7.5);(119.04754,8.4);(120.05015,1.5);(121.06512,14.6);(122.07011,1.7);(133.02792,15.0);(134.0351,13.4);(135.0416,15.1);(136.05067,19.4);(137.04956,1.9);(145.02928,14.5);(146.03722,44.7);(147.04396,13.8);(148.05098,20.5);(149.05312,1.2);(151.07553,96.6);(152.07877,10.9);(153.08435,1.8);(161.02441,1.4);(162.0287,7.6);(163.03876,67.8);(164.0424,10.3);(173.02184,3.6);(174.02997,1.3);(179.07204,4.1);(191.03415,100.0);(192.03894,15.3);(193.04134,1.2);(207.06606,6.7)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0002783697);(31.01838972,0.006432228);(44.99765427,0.0289303955);(51.0234751,0.0000754558);(55.01838972,0.0000025424);(57.03403978,0.0545075921);(67.01838972,0.0000247984);(77.03912516,0.0000087047);(81.03403978,0.0000531024);(85.0289544,0.000028835);(105.0340398,0.0002407393);(107.0496898,0.0004517207);(109.0289544,0.00001931);(113.0602545,0.0000595325);(121.0289544,0.0050683946);(125.023869,0.0000192277);(133.0289544,0.0006644312);(133.0653399,0.0010918873);(137.0602545,0.0000306579);(147.0446045,0.0062207815);(151.0395191,0.285437337);(159.0446045,0.0034119686);(163.0759046,0.2012354455);(177.0551691,1.566758253);(207.0657338,97.83894829)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.0001146035);(31.01838972,0.0269753909);(44.99765427,0.0188546985);(51.0234751,0.0553831806);(55.01838972,0.0001099373);(57.03403978,0.0617440934);(67.01838972,0.0005489377);(77.03912516,0.0422341713);(81.03403978,0.001598025);(85.0289544,0.0001648102);(105.0340398,0.014267101);(107.0496898,0.0208222531);(109.0289544,0.0008316691);(113.0602545,0.0015201187);(121.0289544,0.0149821109);(125.023869,0.0000236032);(133.0289544,0.0021560004);(133.0653399,0.1583812826);(137.0602545,0.0542089229);(147.0446045,0.0494558554);(151.0395191,0.5402553434);(159.0446045,0.004074529);(163.0759046,7.885399032);(177.0551691,3.229698514);(207.0657338,87.81619582)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.1351512566);(31.01838972,0.2132402839);(44.99765427,0.6454287362);(51.0234751,1.826734785);(55.01838972,0.2176809474);(57.03403978,1.220164664);(67.01838972,0.1729501958);(77.03912516,3.491905174);(81.03403978,1.088263667);(85.0289544,0.1318262328);(105.0340398,1.858053055);(107.0496898,10.32894468);(109.0289544,0.7246939788);(113.0602545,0.6255715122);(121.0289544,9.256460969);(125.023869,0.3381038939);(133.0289544,1.331874433);(133.0653399,9.606641164);(137.0602545,0.3246464004);(147.0446045,3.389375474);(151.0395191,9.448786513);(159.0446045,2.768654778);(163.0759046,14.53017204);(177.0551691,17.15721933);(207.0657338,9.167455836)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0010236304);(29.00273965,0.0271208558);(41.00273965,0.0001526778);(53.00273965,0.0000000262);(55.01838972,0.3348998343);(57.03403978,0.00019585);(65.00273965,0.0000121489);(68.99765427,0.000002225);(75.0234751,0.0004904524);(79.01838972,0.0001435007);(83.01330434,0.0000237244);(85.0289544,0.0001385122);(95.01330434,0.0000046715);(103.0183897,0.0003210188);(105.0340398,0.0030821498);(107.0133043,0.0001099434);(111.0446045,0.0010903922);(119.0133043,0.0006098438);(123.008219,0.0000029832);(131.0133043,0.0000170752);(131.0496898,0.0490773018);(135.0446045,0.0025570938);(145.0289544,0.0109338029);(149.023869,0.0651241329);(157.0289544,0.0002689051);(161.0602545,9.925136046);(175.0395191,0.5683117417);(205.0500838,89.00914946)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.0013572557);(29.00273965,0.06938193);(41.00273965,0.0525219108);(53.00273965,0.001023534);(55.01838972,0.2059673739);(57.03403978,0.0023819873);(65.00273965,0.0047337818);(68.99765427,0.0184287748);(75.0234751,0.0361649737);(79.01838972,0.0180958353);(83.01330434,0.0035633435);(85.0289544,0.0007835882);(95.01330434,0.000489269);(103.0183897,0.2704390162);(105.0340398,0.5191778189);(107.0133043,0.0053731515);(111.0446045,0.0068520917);(119.0133043,0.189745738);(123.008219,0.0021714443);(131.0133043,0.0051008324);(131.0496898,0.9159936283);(135.0446045,0.45056551);(145.0289544,0.3601129111);(149.023869,4.294309108);(157.0289544,0.0113111454);(161.0602545,20.32302142);(175.0395191,4.603792703);(205.0500838,67.62713993)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.7213979113);(29.00273965,0.3198009085);(41.00273965,5.081058823);(53.00273965,0.1336403913);(55.01838972,8.233732472);(57.03403978,0.1255083762);(65.00273965,1.284022982);(68.99765427,0.401730982);(75.0234751,4.023135565);(79.01838972,4.095678431);(83.01330434,0.1372995991);(85.0289544,0.1077779173);(95.01330434,0.1375575652);(103.0183897,4.297485483);(105.0340398,16.3757821);(107.0133043,0.272271841);(111.0446045,0.3415097397);(119.0133043,8.167398423);(123.008219,0.4041144239);(131.0133043,0.2942943399);(131.0496898,14.3693505);(135.0446045,0.2861207456);(145.0289544,1.453574133);(149.023869,14.04999675);(157.0289544,0.5426231473);(161.0602545,7.65864145);(175.0395191,4.403331449);(205.0500838,2.281163553)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(205.05063,100.0);(205.05063,100.0);(205.05063,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(95.01385,13.55);(95.01385,13.55);(149.02442,30.43);(149.02442,30.43);(149.02442,30.43);(149.02442,30.43);(205.05063,100.0);(205.05063,100.0);(205.05063,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(95.01385,30.81);(95.01385,30.81);(97.0295,14.12);(97.0295,14.12);(97.0295,14.12);(119.01385,100.0);(119.01385,100.0);(119.01385,100.0);(119.01385,100.0);(121.0295,50.99);(121.0295,50.99);(121.0295,50.99);(121.0295,50.99);(121.0295,50.99);(121.0295,50.99);(135.00877,31.01);(135.00877,31.01);(147.04515,9.6);(147.04515,9.6);(147.04515,9.6);(149.02442,15.2);(149.02442,15.2);(149.02442,15.2);(149.02442,15.2);(175.04007,9.17);(175.04007,9.17);(175.04007,9.17);(175.04007,9.17);(175.04007,9.17);(175.04007,9.17);(175.04007,9.17);(175.04007,9.17)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(175.03897,6.86);(175.03897,6.86);(175.03897,6.86);(175.03897,6.86);(175.03897,6.86);(175.03897,6.86);(175.03897,6.86);(175.03897,6.86);(179.07027,8.47);(179.07027,8.47);(179.07027,8.47);(179.07027,8.47);(179.07027,8.47);(179.07027,8.47);(179.07027,8.47);(179.07027,8.47);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0);(207.06519,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,20.33);(51.02293,17.14);(75.02293,29.45);(77.03858,42.8);(79.01784,18.78);(79.01784,18.78);(93.03349,39.73);(93.03349,39.73);(97.02841,35.28);(97.02841,35.28);(105.03349,21.42);(105.03349,21.42);(105.03349,21.42);(109.02841,46.29);(109.02841,46.29);(109.02841,46.29);(119.01276,27.03);(119.01276,27.03);(119.01276,27.03);(119.01276,27.03);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(123.04406,20.23);(123.04406,20.23);(123.04406,20.23);(123.04406,20.23);(123.04406,20.23);(123.04406,20.23);(123.04406,20.23);(123.04406,20.23);(123.04406,20.23);(135.04406,37.31);(135.04406,37.31);(135.04406,37.31);(135.04406,37.31);(135.04406,37.31);(135.04406,37.31);(135.04406,37.31);(135.04406,37.31);(147.04406,53.61);(147.04406,53.61);(147.04406,53.61);(147.04406,53.61);(147.04406,53.61);(149.02332,17.76);(149.02332,17.76);(149.02332,17.76);(149.02332,17.76);(149.02332,17.76);(149.02332,17.76);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(151.03897,20.47);(153.05462,16.99);(153.05462,16.99);(153.05462,16.99);(153.05462,16.99);(153.05462,16.99);(153.05462,16.99);(153.05462,16.99);(153.05462,16.99);(161.05971,51.75);(161.05971,51.75);(161.05971,51.75);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.03897,91.84);(163.07536,49.38);(163.07536,49.38);(163.07536,49.38);(175.03897,17.85);(175.03897,17.85);(175.03897,17.85);(175.03897,17.85);(175.03897,17.85);(175.03897,17.85);(175.03897,17.85);(175.03897,17.85);(179.07027,35.16);(179.07027,35.16);(179.07027,35.16);(179.07027,35.16);(179.07027,35.16);(179.07027,35.16);(179.07027,35.16);(179.07027,35.16);(191.03389,24.54);(191.03389,24.54);(191.03389,24.54);(191.03389,24.54);(191.03389,24.54);(191.03389,24.54);(191.03389,24.54);(191.03389,24.54);(191.03389,24.54);(191.03389,24.54)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Scoparone