PhytoHub: Showing entry for Cassiastearoptene

Cassiastearoptene

Identification

PhytoHub ID

PHUB002710

Name

Cassiastearoptene

Systematic Name

2-Methoxycinnamaldehyde

Synonyms

o-Methoxycinnamaldehyde

CAS Number

60125-24-8, 1504-74-1

Average Mass

162.188

Monoisotopic Mass

162.068079562

Chemical Formula

C₁₀H₁₀O₂

IUPAC Name

(2E)-3-(2-methoxyphenyl)prop-2-enal

InChI Key

KKVZAVRSVHUSPL-GQCTYLIASA-N

InChI Identifier

InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+

SMILES

COC1=CC=CC=C1\C=C\C=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.11e-01 g/l
LogS (ALOGPS): -2.72
LogP (ALOGPS): 2.05
Hydrogen Acceptors: 2
Hydrogen Donors: 0
Rotatable Bond Count: 3
Polar Surface Area: 26.3
Refractivity: 48.597699999999996
Polarizability: 17.299240904714782
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.496182148588888
pKa (strongest acidic): Not Available
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 180713
FooDB (Compounds): FDB004883
PubChem: 641298

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,1.781882652);(49.00727602,1.184870715);(77.03857442,0.8088283724);(91.01783932,0.8363129915);(92.02566392,1.068145647);(93.03348852,1.111473683);(94.04131312,0.8901503035);(102.0100147,0.812047634);(103.0178393,1.126438034);(104.0256639,1.039763566);(105.0334885,1.375698304);(106.0413131,1.154907211);(107.0491377,0.9012482768);(108.0569623,1.126662389);(117.0334885,2.012317862);(118.0413131,1.652367402);(119.0491377,3.491028678);(120.0569623,2.269719846);(121.0647869,1.92679155);(130.0413131,1.617096257);(131.0491377,2.406378167);(132.0569623,4.187906075);(133.0647869,2.774202542);(134.0362272,0.8668302221);(134.0726115,2.563929541);(144.0569623,0.9243976769);(145.0647869,1.339433068);(146.0362272,2.89182636);(147.0440518,4.402142381);(161.059701,1.499483488);(162.0675256,6.692186695)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,1.781882652);(49.00727602,1.184870715);(77.03857442,0.8088283724);(91.01783932,0.8363129915);(92.02566392,1.068145647);(93.03348852,1.111473683);(94.04131312,0.8901503035);(102.0100147,0.812047634);(103.0178393,1.126438034);(104.0256639,1.039763566);(105.0334885,1.375698304);(106.0413131,1.154907211);(107.0491377,0.9012482768);(108.0569623,1.126662389);(117.0334885,2.012317862);(118.0413131,1.652367402);(119.0491377,3.491028678);(120.0569623,2.269719846);(121.0647869,1.92679155);(130.0413131,1.617096257);(131.0491377,2.406378167);(132.0569623,4.187906075);(133.0647869,2.774202542);(134.0362272,0.8668302221);(134.0726115,2.563929541);(144.0569623,0.9243976769);(145.0647869,1.339433068);(146.0362272,2.89182636);(147.0440518,4.402142381);(161.059701,1.499483488);(162.0675256,6.692186695)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,1.781882652);(49.00727602,1.184870715);(77.03857442,0.8088283724);(91.01783932,0.8363129915);(92.02566392,1.068145647);(93.03348852,1.111473683);(94.04131312,0.8901503035);(102.0100147,0.812047634);(103.0178393,1.126438034);(104.0256639,1.039763566);(105.0334885,1.375698304);(106.0413131,1.154907211);(107.0491377,0.9012482768);(108.0569623,1.126662389);(117.0334885,2.012317862);(118.0413131,1.652367402);(119.0491377,3.491028678);(120.0569623,2.269719846);(121.0647869,1.92679155);(130.0413131,1.617096257);(131.0491377,2.406378167);(132.0569623,4.187906075);(133.0647869,2.774202542);(134.0362272,0.8668302221);(134.0726115,2.563929541);(144.0569623,0.9243976769);(145.0647869,1.339433068);(146.0362272,2.89182636);(147.0440518,4.402142381);(161.059701,1.499483488);(162.0675256,6.692186695)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(45.03421,1.1);(55.01835,100.0);(57.03449,14.3);(77.03891,5.8);(79.055,8.3);(91.0547,3.6);(103.05523,5.5);(105.07045,46.5);(107.04993,85.6);(115.05523,6.5);(117.07064,3.0);(119.0494,2.1);(120.05778,4.2);(121.06572,4.0);(133.06598,13.6);(135.08128,68.0);(145.06582,19.2);(163.07643,59.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02359,1.8);(55.01841,100.0);(57.0342,29.2);(65.03882,2.7);(77.03917,60.1);(79.05525,72.4);(91.05494,19.5);(102.0466,3.9);(103.05531,29.1);(105.07039,60.1);(107.04984,63.9);(115.05544,27.7);(117.07111,1.7);(119.04982,1.8);(120.05806,8.5);(121.06477,2.5);(130.04184,2.0);(131.04999,5.8);(132.06179,1.2);(133.06643,2.8);(135.08186,7.9);(145.06659,5.0);(147.04711,2.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.05305,6.4);(55.01671,8.9);(57.06887,2.8);(67.05428,4.2);(69.06976,46.5);(77.03834,4.8);(79.05392,8.9);(81.06992,25.8);(83.0853,16.0);(91.05406,3.8);(93.06975,50.5);(95.08515,24.3);(105.06944,8.1);(107.08529,100.0);(109.10225,2.5);(121.10127,36.2);(133.06243,1.8);(135.11542,20.7);(145.06228,1.2);(161.13431,2.1);(163.07471,3.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02288,1.4);(41.039,1.5);(51.02321,20.9);(55.01843,8.7);(57.034,4.6);(65.0395,15.0);(66.04651,1.3);(77.0393,100.0);(78.04747,2.9);(79.05472,12.7);(89.03937,4.0);(91.05531,33.6);(92.06357,1.2);(94.04256,1.3);(102.04684,3.8);(103.05502,8.6);(107.04942,1.2);(115.05522,8.2);(131.05018,4.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02301,4.0);(41.03829,35.0);(51.02278,11.8);(53.03776,4.9);(55.05404,30.5);(57.03166,3.6);(63.02133,1.5);(64.03121,2.2);(65.03848,41.3);(66.04807,1.4);(67.05408,14.8);(69.06986,10.5);(77.03847,100.0);(78.0449,2.9);(79.0542,33.4);(81.0694,7.0);(83.05951,1.4);(89.04079,2.2);(91.05392,80.4);(92.06192,2.2);(93.06914,14.6);(95.0851,2.8);(102.04479,2.3);(104.06331,3.1);(105.07048,14.6);(115.05406,2.5);(117.06836,1.4);(118.07813,1.8);(119.08464,3.5);(133.09827,2.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03805,17.1);(43.05355,7.3);(50.01416,2.4);(55.05387,33.3);(57.06947,7.4);(65.0392,1.3);(67.05308,11.0);(69.06969,96.6);(77.03828,29.1);(79.05423,52.7);(79.86649,1.9);(81.07013,36.5);(83.08477,8.2);(91.05383,37.6);(92.02323,1.2);(93.06955,78.0);(95.08538,32.8);(103.05491,4.3);(105.0694,27.0);(106.0783,2.0);(107.08537,100.0);(109.10014,3.2);(115.05412,3.0);(119.08279,1.3);(121.10054,32.7);(133.10002,8.3);(135.11697,14.0);(148.12491,2.0);(161.12218,2.2)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.0228741031);(51.0234751,0.1770495435);(53.03912516,0.0911799225);(55.01838972,1.860487198);(57.03403978,0.052241374);(61.06533991,0.0337177694);(67.01838972,0.0788196124);(69.03403978,0.110721875);(71.04968984,0.057188344);(73.06533991,0.0212997376);(79.01838972,0.1515997011);(81.03403978,0.1888241986);(83.04968984,0.0672392653);(93.03403978,0.0711185179);(95.04968984,0.0563419582);(103.0183897,0.0646456819);(103.0547752,0.0765963929);(105.0340398,0.1144325219);(107.0496898,0.1024885398);(109.0289544,0.1932252452);(109.0653399,1.138344149);(111.0446045,0.1043463408);(113.0602545,0.0341506063);(117.0340398,0.098308108);(131.0496898,4.480936614);(133.0289544,0.0231416062);(133.0653399,7.908378619);(135.0446045,0.2858426412);(137.0602545,0.2967894009);(147.0446045,0.5229199395);(163.0759046,81.51475047)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.2652428586);(51.0234751,2.245167946);(53.03912516,0.4617053498);(55.01838972,13.15411431);(55.05477522,0.5631902674);(67.01838972,1.1861595);(69.03403978,2.60385008);(71.04968984,0.2343345239);(73.06533991,0.57591656);(79.01838972,0.9526231192);(81.03403978,0.9172114952);(83.04968984,0.4711299822);(91.01838972,0.3847580185);(93.03403978,1.025712232);(95.04968984,0.2465820816);(97.06533991,0.3503675982);(103.0183897,0.539538566);(103.0547752,0.2488722187);(105.0340398,1.777065918);(107.0496898,0.5722611745);(109.0289544,0.522655555);(109.0653399,4.871889984);(111.0446045,0.2560569422);(113.0602545,0.3012747966);(117.0340398,0.5615569582);(131.0496898,7.184070359);(133.0653399,6.623051363);(135.0446045,1.264530252);(137.0602545,0.9993028665);(147.0446045,1.288838716);(163.0759046,47.3509684)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,0.4029273097);(43.01838972,0.4032337598);(51.0234751,8.900250049);(53.03912516,1.497877025);(55.01838972,17.25605128);(57.03403978,0.4641723658);(65.03912516,1.446553425);(67.01838972,3.578272759);(69.03403978,2.060793165);(75.0234751,3.422317725);(77.03912516,2.933424415);(79.01838972,2.744254788);(79.05477522,0.7250136962);(81.03403978,1.436964902);(83.04968984,0.3570371609);(89.03912516,0.4640851162);(91.01838972,1.284598533);(93.03403978,3.154339528);(99.0234751,0.7646478744);(103.0183897,6.897380688);(103.0547752,6.404923823);(105.0340398,3.311493365);(107.0496898,2.61217928);(109.0653399,0.9677500323);(115.0183897,0.8970803834);(117.0340398,6.032415357);(131.0496898,8.164047155);(133.0653399,8.252688946);(137.0602545,0.8863333125);(147.0446045,1.635741801);(163.0759046,0.6411509787)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0640567866);(29.00273965,1.715892651);(31.01838972,0.1749300088);(53.00273965,0.2611212202);(55.01838972,0.2008215382);(57.03403978,0.0670315866);(59.04968984,0.0423285297);(69.03403978,0.0171692642);(77.00273965,0.014062777);(77.03912516,0.0203464121);(79.01838972,0.1127258045);(81.03403978,0.2675095386);(83.04968984,0.045963214);(89.00273965,0.0156538544);(91.01838972,0.1015498828);(93.03403978,0.1327296198);(95.04968984,0.0332855846);(101.0391252,0.0247581495);(105.0340398,0.0529812163);(107.0133043,0.0830819205);(107.0496898,0.9977944962);(109.0289544,0.3375030761);(111.0446045,0.1036242837);(115.0183897,0.039150515);(121.0289544,0.0199734542);(129.0340398,1.19229636);(131.0496898,1.586600991);(133.0289544,0.0581652906);(135.0446045,0.4040142799);(145.0289544,1.082206952);(161.0602545,90.73067074)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1700314263);(29.00273965,0.9854293216);(31.01838972,0.3053919297);(49.00782503,0.0627099466);(51.0234751,0.0815243576);(53.00273965,0.4256576789);(55.01838972,0.1605197089);(57.03403978,0.06462545);(67.01838972,0.2360809685);(69.03403978,0.0666607431);(77.00273965,0.06838626);(77.03912516,0.2863568941);(79.01838972,0.2277350712);(81.03403978,0.2721367846);(91.01838972,1.83751048);(93.03403978,0.0659887411);(101.0027397,0.1663370448);(101.0391252,0.9687062759);(103.0183897,0.5041083737);(105.0340398,0.5910534786);(107.0133043,0.2607272654);(107.0496898,4.14743777);(109.0289544,0.3224323152);(111.0446045,0.0605444597);(115.0183897,1.534604053);(129.0340398,2.831540844);(131.0496898,7.570823559);(133.0289544,0.7197989898);(135.0446045,1.034419365);(145.0289544,11.4054409);(161.0602545,62.56527955)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,2.43760544);(41.00273965,3.674684441);(49.00782503,1.572263853);(51.0234751,1.947715067);(53.00273965,1.077442934);(55.01838972,6.753844749);(63.0234751,0.6112332564);(65.00273965,1.388831791);(67.01838972,0.8255529929);(77.00273965,1.278622367);(77.03912516,1.921294484);(79.01838972,2.828093443);(81.03403978,2.454349531);(89.00273965,1.247076689);(91.01838972,17.83152046);(95.01330434,0.6934079499);(101.0391252,3.082117612);(103.0183897,1.271429583);(105.0340398,1.298190385);(107.0133043,0.7584211096);(107.0496898,3.61308239);(109.0289544,1.646020295);(113.0027397,0.7330772386);(115.0183897,11.90383577);(119.0133043,0.788307324);(129.0340398,3.025063546);(131.0496898,6.399660824);(133.0289544,1.127183249);(135.0446045,1.416398758);(145.0289544,12.62440538);(161.0602545,1.769267093)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(119.04914,23.32);(119.04914,23.32);(119.04914,23.32);(119.04914,23.32);(119.04914,23.32);(119.04914,23.32);(119.04914,23.32);(121.06479,41.33);(121.06479,41.33);(121.06479,41.33);(121.06479,41.33);(121.06479,41.33);(121.06479,41.33);(121.06479,41.33);(133.06479,13.56);(133.06479,13.56);(133.06479,13.56);(133.06479,13.56);(133.06479,13.56);(133.06479,13.56);(133.06479,13.56);(135.08044,78.88);(135.08044,78.88);(135.08044,78.88);(135.08044,78.88);(135.08044,78.88);(135.08044,78.88);(135.08044,78.88);(145.06479,32.3);(145.06479,32.3);(145.06479,32.3);(145.06479,32.3);(145.06479,32.3);(145.06479,32.3);(145.06479,32.3);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0);(163.07536,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(75.02293,11.72);(77.03858,56.01);(91.05423,19.77);(91.05423,19.77);(101.03858,10.17);(101.03858,10.17);(103.05423,38.37);(117.06988,25.22);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(121.06479,95.09);(121.06479,95.09);(121.06479,95.09);(121.06479,95.09);(121.06479,95.09);(121.06479,95.09);(121.06479,95.09);(131.04914,12.07);(131.04914,12.07);(131.04914,12.07);(131.04914,12.07);(131.04914,12.07);(131.04914,12.07);(131.04914,12.07);(133.06479,26.5);(133.06479,26.5);(133.06479,26.5);(133.06479,26.5);(133.06479,26.5);(133.06479,26.5);(133.06479,26.5);(135.08044,35.6);(135.08044,35.6);(135.08044,35.6);(135.08044,35.6);(135.08044,35.6);(135.08044,35.6);(135.08044,35.6);(145.06479,56.15);(145.06479,56.15);(145.06479,56.15);(145.06479,56.15);(145.06479,56.15);(145.06479,56.15);(145.06479,56.15);(163.07536,14.67);(163.07536,14.67);(163.07536,14.67);(163.07536,14.67);(163.07536,14.67);(163.07536,14.67);(163.07536,14.67)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,20.06);(53.03858,16.86);(63.02293,12.91);(65.03858,43.21);(75.02293,30.34);(77.03858,100.0);(87.02293,19.02);(89.03858,41.2);(91.05423,32.99);(91.05423,32.99);(95.04914,13.42);(95.04914,13.42);(95.04914,13.42);(95.04914,13.42);(95.04914,13.42);(95.04914,13.42);(99.02293,15.95);(101.03858,13.41);(101.03858,13.41);(103.05423,22.95);(105.03349,14.49);(105.03349,14.49);(105.03349,14.49);(105.03349,14.49);(107.04914,12.52);(107.04914,12.52);(107.04914,12.52);(107.04914,12.52);(107.04914,12.52);(107.04914,12.52);(115.01784,10.9);(117.03349,13.28);(117.03349,13.28);(119.04914,34.41);(119.04914,34.41);(119.04914,34.41);(119.04914,34.41);(119.04914,34.41);(119.04914,34.41);(119.04914,34.41);(131.04914,10.07);(131.04914,10.07);(131.04914,10.07);(131.04914,10.07);(131.04914,10.07);(131.04914,10.07);(131.04914,10.07);(133.06479,74.88);(133.06479,74.88);(133.06479,74.88);(133.06479,74.88);(133.06479,74.88);(133.06479,74.88);(133.06479,74.88)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(133.06589,66.08);(133.06589,66.08);(133.06589,66.08);(133.06589,66.08);(161.0608,100.0);(161.0608,100.0);(161.0608,100.0);(161.0608,100.0);(161.0608,100.0);(161.0608,100.0);(161.0608,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,21.61);(55.01894,11.82);(55.01894,11.82);(101.03967,39.54);(103.05532,24.12);(107.05024,11.42);(107.05024,11.42);(107.05024,11.42);(107.05024,11.42);(107.05024,11.42);(113.00329,11.85);(117.03459,100.0);(117.03459,100.0);(131.05024,29.86);(131.05024,29.86);(131.05024,29.86);(131.05024,29.86);(131.05024,29.86);(133.06589,23.51);(133.06589,23.51);(133.06589,23.51);(133.06589,23.51)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(63.02402,15.86);(77.03967,7.82);(77.03967,7.82);(87.02402,12.56);(89.00329,12.99);(93.03459,10.69);(93.03459,10.69);(101.03967,13.2);(103.05532,9.84);(113.00329,7.95);(117.03459,100.0);(117.03459,100.0);(131.05024,6.83);(131.05024,6.83);(131.05024,6.83);(131.05024,6.83);(131.05024,6.83)

Food Sources

	Name	Group
	Roman camomile	Herbs and Spices	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

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