Maclurin
precursor
Showing entry for Maclurin
Identification
- PhytoHub ID
- PHUB002545
- Name
- Maclurin
- Systematic Name
- Not Available
- Synonyms
- (3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone,
- 2,3',4,4',6-Pentahydroxybenzophenone
- Laguncurin
- Moringerbic acid
- CAS Number
- 519-34-6
- Average Mass
- 262.217
- Monoisotopic Mass
- 262.047738042
- Chemical Formula
- C13H10O6
- IUPAC Name
- Not Available
- InChI Key
- XNWPXDGRBWJIES-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
- SMILES
Oc1cc(O)c(C(=O)c2ccc(O)c(O)c2)c(O)c1
- Structure
Structure for Maclurin
Calculated Properties
- Solubility (ALOGPS)
- 3.82e-01 g/l
- LogS (ALOGPS)
- -2.84
- LogP (ALOGPS)
- 1.69
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 68213
- ChEBI
- 6624
- HMDB
- HMDB0032644
- FooDB (Compounds)
- FDB010593
- KNApSAcK
- C00003003
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzophenones
- Direct Parent Name
- Benzophenones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aryl-phenylketones", "Benzoyl derivatives", "Catechols", "Diphenylmethanes", "Hydrocarbon derivatives", "Organic oxides", "Phloroglucinols and derivatives", "Polyols", "Vinylogous acids"]
- External Descriptor Annotations
- ["benzophenones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aryl ketone", "Aryl-phenylketone", "Benzenetriol", "Benzophenone", "Benzoyl", "Catechol", "Diphenylmethane", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phloroglucinol derivative", "Polyol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (68.99710422,0.8046525073);(82.00492882,0.7766969001);(83.01275342,1.251818705);(85.02840262,0.943561763);(108.020578,1.154653074);(108.9920183,0.9747075519);(109.0284026,4.218872667);(110.0362272,1.073403967);(111.0076675,0.7523073387);(125.0233167,1.76564633);(133.9998429,0.8888502141);(135.0076675,1.774404953);(136.0154921,1.904176167);(137.0233167,3.907168951);(152.0104062,1.601690302);(153.0182308,7.44375292);(154.0260554,2.825470957);(155.03388,0.9999545515);(176.0104062,1.163607278);(192.0417046,0.7668396915);(216.0053203,0.7824690026);(217.0131449,0.7500775852);(218.0209695,1.217893989);(220.0366187,0.7537477093);(232.0366187,1.817384325);(233.0444433,1.963410751);(234.0522679,1.714716306);(244.0366187,3.121261152);(245.0444433,3.171734505);(262.047182,6.472050294);(263.0505798,0.9660865891) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,6.124923437);(226.0839764,0.7645011573);(281.1023643,10.27300101);(282.1042326,2.579187582);(283.1016577,1.042545063);(369.1368022,3.683082455);(370.1384913,1.240667631);(371.1362092,0.5925551885);(521.2025385,0.8891396805);(532.1947139,0.6897330993);(533.2025385,0.702705033);(548.189628,0.8500647019);(549.1974526,3.363971345);(550.1992856,1.650988008);(550.2052772,3.7919956);(551.1976945,0.8760868445);(551.2071116,1.861624945);(551.2131018,1.646373332);(552.2055213,0.9878373921);(552.2149375,0.8085099731);(606.2135026,0.892943801);(607.2213272,16.98446508);(608.2230246,9.591257324);(609.2214988,5.632878529);(610.2219552,2.020677687);(611.2209858,0.6696641102) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (68.99710422,0.8046525073);(82.00492882,0.7766969001);(83.01275342,1.251818705);(85.02840262,0.943561763);(108.020578,1.154653074);(108.9920183,0.9747075519);(109.0284026,4.218872667);(110.0362272,1.073403967);(111.0076675,0.7523073387);(125.0233167,1.76564633);(133.9998429,0.8888502141);(135.0076675,1.774404953);(136.0154921,1.904176167);(137.0233167,3.907168951);(152.0104062,1.601690302);(153.0182308,7.44375292);(154.0260554,2.825470957);(155.03388,0.9999545515);(176.0104062,1.163607278);(192.0417046,0.7668396915);(216.0053203,0.7824690026);(217.0131449,0.7500775852);(218.0209695,1.217893989);(220.0366187,0.7537477093);(232.0366187,1.817384325);(233.0444433,1.963410751);(234.0522679,1.714716306);(244.0366187,3.121261152);(245.0444433,3.171734505);(262.047182,6.472050294);(263.0505798,0.9660865891) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.0321937394);(55.01838972,0.1072940143);(57.03403978,0.0532386178);(79.01838972,0.028146521);(83.01330434,0.1123480831);(85.0289544,0.0664311339);(109.0289544,3.979236733);(111.0446045,0.5029678768);(127.0395191,1.223830464);(135.0446045,0.0242589395);(137.023869,8.490338267);(151.0395191,0.0951912105);(153.0187836,5.441637051);(155.0344337,0.5925161021);(177.0187836,0.0421587842);(179.0344337,0.156283368);(181.0500838,0.0473989201);(193.0500838,0.0311157954);(205.0500838,0.0435521014);(207.0293483,0.0766059673);(209.0449984,0.1215926433);(215.0344337,0.0265804273);(219.0293483,0.3008071922);(221.0449984,0.2499775657);(231.0293483,0.1858489868);(233.0449984,0.5679755162);(235.0242629,0.2319782758);(237.039913,0.077703425);(245.0449984,13.39527261);(247.0242629,0.3736101506);(263.0555631,63.32190952) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.01838972,0.399830714);(57.03403978,0.2043112346);(79.01838972,0.4045145471);(81.03403978,0.2363035749);(83.01330434,0.2248991828);(85.0289544,0.2385063204);(87.04460446,0.1687773493);(107.0133043,0.9006784099);(109.0289544,5.792534863);(111.008219,0.2249315016);(111.0446045,0.8066850485);(113.023869,0.1530489069);(127.0395191,0.8733101381);(137.023869,20.34188587);(153.0187836,27.71593282);(155.0344337,1.326844094);(177.0187836,0.1605217186);(179.0344337,0.6059358274);(181.0500838,0.332726737);(205.0500838,0.4392755061);(207.0293483,0.2168394642);(207.0657338,0.4678938469);(209.0449984,0.2449289814);(215.0344337,0.3359934659);(219.0293483,0.5813941663);(221.0449984,0.50013519);(231.0293483,0.4085626991);(233.0449984,3.12487202);(245.0449984,10.9135849);(247.0242629,0.1761167111);(263.0555631,21.47822419) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,0.4536448828);(51.0234751,5.077193837);(53.03912516,2.834174805);(55.01838972,1.786632881);(57.03403978,0.6985199727);(67.01838972,0.7827089251);(68.99765427,0.6526725465);(79.01838972,2.036900642);(80.99765427,1.371824568);(81.03403978,5.293234189);(83.01330434,2.749101084);(85.0289544,5.599854581);(92.99765427,1.211153433);(95.01330434,0.9945618959);(107.0133043,2.768827022);(109.0289544,11.48966341);(111.008219,4.132945922);(111.0446045,0.7195500072);(127.0395191,2.588125405);(133.0289544,1.541832345);(135.0446045,2.449827977);(137.023869,14.46727155);(153.0187836,19.45299379);(155.0344337,0.9684279239);(175.0395191,0.5638930749);(179.0344337,0.5362040767);(189.0551691,1.606614881);(201.0187836,0.6148796686);(203.0344337,0.5391539481);(221.0449984,1.308905801);(245.0449984,2.708704959) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.0797381022);(43.01838972,0.0686522938);(55.01838972,0.0764004725);(57.03403978,0.1448651778);(68.99765427,0.0386834148);(83.01330434,0.2054871407);(85.0289544,0.0516428599);(91.01838972,0.026968332);(107.0133043,0.3349877407);(109.0289544,2.319887381);(125.023869,11.86545016);(135.008219,0.593156853);(149.023869,0.5469404673);(151.0031336,0.8218030854);(151.0395191,0.0608822237);(153.0187836,1.119994766);(177.0187836,0.1142648401);(191.0344337,0.4924646965);(193.0500838,0.0478080141);(203.0344337,0.1907496174);(205.0136983,0.1021817904);(205.0500838,0.0593895765);(207.0293483,0.0614857484);(217.0136983,0.2501604868);(219.0293483,0.6794676134);(231.0293483,0.2857968034);(233.0086129,0.0544184543);(235.0242629,0.2004659948);(243.0293483,3.94612642);(245.0086129,0.0481986147);(261.039913,75.11148086) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.4859193164);(43.01838972,0.0914999427);(55.01838972,0.1683792809);(57.03403978,0.148846868);(68.99765427,0.0817135991);(79.01838972,0.0954179594);(83.01330434,1.280117777);(91.01838972,0.0820967657);(92.99765427,0.0845558525);(107.0133043,3.317869903);(108.9925689,0.0822676151);(109.0289544,3.49092271);(125.023869,51.73813748);(135.008219,7.036187402);(149.023869,0.679928419);(151.0031336,1.116360922);(153.0187836,1.397894013);(175.0031336,0.0670782095);(177.0187836,0.3063450003);(191.0344337,0.4967682166);(203.0344337,0.7962740321);(205.0500838,0.2811398828);(207.0293483,0.1094022985);(217.0136983,0.8372372334);(219.0293483,1.692994383);(229.0136983,0.2345668329);(231.0293483,0.3013891912);(233.0086129,0.1919668197);(235.0242629,0.2298316021);(243.0293483,2.466308026);(261.039913,20.61058245) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.801595488);(53.00273965,0.5138729298);(57.03403978,3.33408076);(79.01838972,0.6483388613);(80.99765427,1.001719317);(83.01330434,5.817283328);(85.0289544,0.5331409572);(91.01838972,1.210905558);(92.99765427,0.5299743633);(107.0133043,10.25399625);(108.9925689,1.365098998);(109.0289544,3.936574838);(111.008219,0.5318965026);(125.023869,29.17200854);(135.008219,6.123093084);(149.023869,7.560833977);(151.0031336,2.578007926);(153.0187836,2.709764808);(173.023869,1.901091289);(175.0031336,0.9437032117);(175.0395191,1.08337084);(177.0187836,3.104897478);(191.0344337,2.449519109);(203.0344337,0.7341799895);(217.0136983,1.160193106);(219.0293483,1.84677225);(229.0136983,0.4783696474);(231.0293483,0.8405409998);(243.0293483,1.529594725);(245.0086129,0.5277042449);(261.039913,0.7778766189) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (137.02332,99.3);(137.02332,99.3);(137.02332,99.3);(137.02332,99.3);(137.02332,99.3);(137.02332,99.3);(137.02332,99.3);(137.02332,99.3);(137.02332,99.3);(153.01824,64.84);(153.01824,64.84);(153.01824,64.84);(153.01824,64.84);(263.05501,100.0);(263.05501,100.0);(263.05501,100.0);(263.05501,100.0);(263.05501,100.0);(263.05501,100.0);(263.05501,100.0);(263.05501,100.0);(263.05501,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (83.01276,10.39);(83.01276,10.39);(83.01276,10.39);(85.02841,16.1);(109.02841,12.08);(109.02841,12.08);(109.02841,12.08);(109.02841,12.08);(109.02841,12.08);(111.00767,9.08);(111.00767,9.08);(111.00767,9.08);(137.02332,35.11);(137.02332,35.11);(137.02332,35.11);(137.02332,35.11);(137.02332,35.11);(137.02332,35.11);(137.02332,35.11);(137.02332,35.11);(137.02332,35.11);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,13.24);(51.02293,17.11);(53.03858,33.67);(55.01784,14.02);(57.03349,15.06);(57.03349,15.06);(65.00219,35.58);(67.01784,42.01);(68.99711,89.68);(71.01276,44.87);(79.01784,40.59);(79.01784,40.59);(81.03349,80.59);(81.03349,80.59);(83.01276,27.55);(83.01276,27.55);(83.01276,27.55);(85.02841,24.21);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(109.02841,100.0);(125.02332,23.93);(125.02332,23.93);(127.03897,12.96);(127.03897,12.96);(135.00767,15.17);(135.00767,15.17);(137.02332,64.79);(137.02332,64.79);(137.02332,64.79);(137.02332,64.79);(137.02332,64.79);(137.02332,64.79);(137.02332,64.79);(137.02332,64.79);(137.02332,64.79);(153.01824,54.64);(153.01824,54.64);(153.01824,54.64);(153.01824,54.64);(155.03389,16.5);(155.03389,16.5);(155.03389,16.5);(155.03389,16.5);(179.03389,21.61);(179.03389,21.61);(193.04954,21.63);(193.04954,21.63);(193.04954,21.63);(205.04954,23.21);(207.06519,27.37);(217.04954,15.39);(217.04954,15.39);(217.04954,15.39);(221.04445,14.89);(221.04445,14.89);(221.04445,14.89);(221.04445,14.89) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (125.02442,8.29);(125.02442,8.29);(135.00877,7.19);(135.00877,7.19);(135.00877,7.19);(135.00877,7.19);(135.00877,7.19);(135.00877,7.19);(135.00877,7.19);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,16.38);(107.01385,11.78);(107.01385,11.78);(107.01385,11.78);(107.01385,11.78);(107.01385,11.78);(107.01385,11.78);(125.02442,38.75);(125.02442,38.75);(135.00877,12.49);(135.00877,12.49);(135.00877,12.49);(135.00877,12.49);(135.00877,12.49);(135.00877,12.49);(135.00877,12.49);(149.02442,18.7);(149.02442,18.7);(149.02442,18.7);(177.01933,23.93);(177.01933,23.93);(177.01933,23.93);(177.01933,23.93);(177.01933,23.93);(177.01933,23.93);(179.03498,25.71);(179.03498,25.71);(191.03498,28.02);(191.03498,28.02);(191.03498,28.02);(191.03498,28.02);(203.03498,13.26);(203.03498,13.26);(203.03498,13.26);(205.05063,17.14);(215.03498,14.41);(215.03498,14.41);(215.03498,14.41);(215.03498,14.41);(215.03498,14.41);(217.01425,21.55);(217.01425,21.55);(217.01425,21.55);(217.01425,21.55);(217.01425,21.55);(217.01425,21.55);(217.01425,21.55);(229.01425,28.48);(229.01425,28.48);(229.01425,28.48);(229.01425,28.48);(233.04555,48.28);(233.04555,48.28);(233.04555,48.28);(233.04555,48.28);(233.04555,48.28);(233.04555,48.28);(233.04555,48.28);(233.04555,48.28);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0);(261.04046,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(67.01894,4.64);(67.01894,4.64);(83.01385,5.27);(109.0295,4.9);(109.0295,4.9);(109.0295,4.9);(109.0295,4.9);(109.0295,4.9);(125.02442,23.06);(125.02442,23.06);(131.01385,4.53);(149.02442,20.9);(149.02442,20.9);(149.02442,20.9);(177.01933,11.96);(177.01933,11.96);(177.01933,11.96);(177.01933,11.96);(177.01933,11.96);(177.01933,11.96);(179.03498,5.47);(179.03498,5.47);(203.03498,9.77);(203.03498,9.77);(203.03498,9.77);(215.03498,4.44);(215.03498,4.44);(215.03498,4.44);(215.03498,4.44);(215.03498,4.44);(243.0299,4.5);(243.0299,4.5);(243.0299,4.5);(243.0299,4.5);(243.0299,4.5);(243.0299,4.5);(243.0299,4.5);(259.02481,17.34);(259.02481,17.34) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Mango | Fruit, Tropical fruits | Publications | Show |
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