PhytoHub: Showing entry for Anthenobilic acid

Anthenobilic acid

Identification

PhytoHub ID

PHUB002708

Name

Anthenobilic acid

Systematic Name

2,3-dihydroxy-trans-cinnamic acid

Synonyms

Not Available

CAS Number

31082-90-3

Average Mass

180.159

Monoisotopic Mass

180.042258738

Chemical Formula

C₉H₈O₄

IUPAC Name

(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid

InChI Key

SIUKXCMDYPYCLH-SNAWJCMRSA-N

InChI Identifier

InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+

SMILES

OC(=O)\C=C\C1=C(O)C(O)=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.66e+00 g/l
LogS (ALOGPS): -2.04
LogP (ALOGPS): 1.66
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 2
Polar Surface Area: 77.76
Refractivity: 47.0217
Polarizability: 17.206795211569627
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.301002878847683
pKa (strongest acidic): 3.482416775205874
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 5282146
FooDB (Compounds): FDB002699
ChEBI: 32356

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxycinnamic acids

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7841978478);(72.03897522,0.7682594571);(73.04679982,9.554810661);(74.04796012,0.8175691874);(74.05462442,0.8827774505);(75.02606472,3.553961027);(89.04171392,1.624005986);(179.0522772,1.107833535);(195.0835756,3.582203584);(263.091801,1.760303839);(265.1074502,2.201604165);(278.1152748,0.8951090728);(279.1230994,3.120697357);(280.1250329,0.8181960594);(280.130924,0.8387512993);(294.1101889,1.134244199);(295.1180135,3.883546914);(296.1199502,1.019658754);(306.1101889,0.8673316131);(307.1180135,5.076181151);(308.1200082,1.389617513);(322.105103,0.9232020184);(323.1129276,3.286948588);(324.1149254,0.901042832);(324.1207522,3.186698507);(325.1227523,0.8740396096);(325.1285768,1.73801892);(380.1289776,0.9232001084);(381.1368022,6.795080537);(382.1385449,2.365025752);(383.1363383,1.118853537)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8275540599);(27.02292522,0.7656970131);(39.02292522,1.559456801);(43.98927962,1.22385705);(44.99710422,2.550070256);(63.02292522,0.8444875294);(65.00219012,0.7730839721);(75.02292522,0.9640964127);(77.03857442,0.7785805082);(105.0334885,0.9582207219);(107.0491377,1.202682668);(108.020578,1.253880324);(109.0284026,1.171710287);(110.0362272,0.7662061823);(120.020578,3.649587432);(121.0284026,2.322642274);(122.0362272,0.9994470683);(123.0440518,0.7605820603);(132.020578,2.142766226);(133.0284026,1.893728095);(134.0362272,7.159831147);(135.0440518,3.470597043);(136.0518764,5.424226234);(149.0233167,1.082830097);(150.0311413,1.540045253);(151.0389659,1.844664124);(152.0467905,1.50087133);(162.0311413,6.25810532);(163.0389659,2.882154713);(179.03388,2.153074758);(180.0417046,6.646295124)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.8275540599);(27.02292522,0.7656970131);(39.02292522,1.559456801);(43.98927962,1.22385705);(44.99710422,2.550070256);(63.02292522,0.8444875294);(65.00219012,0.7730839721);(75.02292522,0.9640964127);(77.03857442,0.7785805082);(105.0334885,0.9582207219);(107.0491377,1.202682668);(108.020578,1.253880324);(109.0284026,1.171710287);(110.0362272,0.7662061823);(120.020578,3.649587432);(121.0284026,2.322642274);(122.0362272,0.9994470683);(123.0440518,0.7605820603);(132.020578,2.142766226);(133.0284026,1.893728095);(134.0362272,7.159831147);(135.0440518,3.470597043);(136.0518764,5.424226234);(149.0233167,1.082830097);(150.0311413,1.540045253);(151.0389659,1.844664124);(152.0467905,1.50087133);(162.0311413,6.25810532);(163.0389659,2.882154713);(179.03388,2.153074758);(180.0417046,6.646295124)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0674145369);(44.99765427,0.1025980957);(55.01838972,0.2816902282);(57.03403978,0.0594024997);(67.01838972,0.1722170849);(69.03403978,0.0505117155);(71.01330434,1.155443617);(73.0289544,0.1386257077);(85.0289544,0.130517606);(95.01330434,0.0999795146);(103.0183897,0.0767565177);(105.0340398,0.171553923);(109.0289544,1.406622687);(111.008219,0.0712402393);(111.0446045,0.7712440627);(113.023869,0.0539616893);(117.0340398,0.0766221266);(119.0133043,0.0761726544);(121.0289544,0.0826209527);(127.0395191,0.0594024997);(131.0133043,0.0656998246);(133.0289544,1.359249453);(135.0446045,9.930879736);(137.023869,0.0467917731);(137.0602545,0.9799404894);(145.0289544,0.2697149676);(149.023869,0.4912092787);(151.0395191,0.4077937679);(163.0395191,36.4921142);(165.0187836,0.094397895);(181.0500838,44.75761066)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.4294091794);(41.03912516,0.3576724725);(51.0234751,0.5004528543);(55.01838972,1.766401658);(67.01838972,1.388811122);(71.01330434,5.607035725);(73.0289544,0.3696251702);(77.03912516,0.776230273);(79.01838972,0.4129745435);(81.03403978,0.4028973014);(85.0289544,0.406074782);(95.01330434,0.5811363497);(103.0183897,0.7748703503);(105.0340398,3.637284307);(107.0496898,0.9862819226);(109.0289544,3.561345051);(111.0446045,2.117511968);(117.0340398,0.509123693);(119.0133043,0.4937397346);(121.0289544,0.5130924081);(123.0446045,0.409709545);(125.0602545,0.3745291813);(131.0133043,1.624602182);(133.0289544,3.110621473);(135.0446045,26.65403636);(137.0602545,1.985814079);(145.0289544,0.6710852424);(149.023869,0.6076430039);(151.0395191,2.271652573);(163.0395191,22.30330578);(181.0500838,14.39502971)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,4.15342886);(41.03912516,1.358053682);(44.99765427,1.054838642);(51.0234751,5.044205082);(53.03912516,2.664608271);(55.01838972,2.824369755);(65.03912516,0.5754627586);(67.01838972,4.260324385);(71.01330434,6.40641516);(73.0289544,0.7666915237);(75.0234751,10.85777323);(77.03912516,10.08639573);(79.01838972,1.264173992);(79.05477522,4.499180327);(85.0289544,0.8643315127);(91.01838972,1.149294651);(93.03403978,0.7749593699);(95.01330434,0.9410266669);(103.0183897,4.875502762);(105.0340398,9.366479262);(107.0496898,2.413824948);(109.0289544,2.650299919);(117.0340398,2.451973263);(119.0133043,5.597936871);(119.0496898,2.089165209);(121.0289544,1.49792329);(123.0446045,0.7812129419);(133.0289544,2.697037743);(135.0446045,4.10732703);(137.0602545,0.6643338928);(163.0395191,1.261449272)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2318569535);(41.00273965,0.1364395721);(44.99765427,0.1605868058);(53.00273965,0.0732510208);(65.00273965,0.0371878319);(67.01838972,0.1613740629);(68.99765427,0.2296916099);(71.01330434,0.6362363569);(77.03912516,0.0596379323);(83.01330434,0.0855987601);(95.01330434,0.0716147463);(105.0340398,0.0445902441);(107.0133043,0.125164778);(109.0289544,1.005756739);(111.008219,0.1466885698);(113.023869,0.0465356726);(117.0340398,0.3188946195);(119.0133043,0.0968114964);(121.0289544,0.2158154888);(123.008219,0.0339362051);(123.0446045,0.0676827358);(131.0133043,0.1530900109);(133.0289544,0.8175439643);(135.0446045,12.85336092);(137.023869,0.1164416959);(147.008219,0.0730517909);(149.023869,0.298890556);(153.0187836,0.2018611004);(161.023869,4.447011829);(163.0031336,0.1144936237);(179.0344337,76.93890231)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.3362882051);(44.99765427,1.208445567);(53.00273965,0.3573383155);(55.01838972,0.2204997523);(67.01838972,0.3711162252);(68.99765427,0.321254489);(71.01330434,1.369283804);(77.03912516,0.5095461648);(83.01330434,0.3219831157);(93.03403978,0.3544398381);(95.01330434,0.2589419263);(105.0340398,0.4964397867);(107.0133043,1.017457528);(109.0289544,4.99415388);(116.9976543,0.2402881709);(117.0340398,1.086132161);(119.0133043,0.8913642247);(121.0289544,1.394393843);(123.0446045,0.466869068);(131.0133043,1.145348867);(133.0289544,2.939131645);(135.008219,0.3444417581);(135.0446045,22.73888836);(137.023869,0.7483166587);(147.008219,0.4932108459);(149.023869,0.427556166);(151.0031336,0.2475960297);(153.0187836,0.4364046502);(161.023869,7.793053185);(163.0031336,0.7972906005);(179.0344337,45.67252517)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,1.074486618);(41.00273965,1.654790868);(44.99765427,6.743053015);(49.00782503,1.45428245);(51.0234751,3.060462594);(53.00273965,2.112247442);(65.00273965,1.848229454);(67.01838972,1.477306446);(71.01330434,1.325081304);(73.00782503,0.9923784215);(75.0234751,1.553986192);(77.03912516,2.354081124);(79.01838972,1.323033238);(83.01330434,1.475907872);(91.01838972,3.855400128);(103.0183897,2.800197528);(105.0340398,3.975728102);(107.0133043,8.684213156);(109.0289544,13.07265064);(116.9976543,1.00578858);(117.0340398,4.448811359);(119.0133043,1.762138828);(121.0289544,1.484389132);(131.0133043,4.225405437);(133.0289544,3.720944668);(135.0446045,5.83483018);(143.0133043,0.9342408136);(147.008219,2.020926257);(149.023869,1.257004826);(161.023869,10.13437742);(179.0344337,2.333625907)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(121.02841,25.19);(121.02841,25.19);(121.02841,25.19);(121.02841,25.19);(121.02841,25.19);(121.02841,25.19);(121.02841,25.19);(121.02841,25.19);(145.02841,7.27);(145.02841,7.27);(145.02841,7.27);(163.03897,51.76);(163.03897,51.76);(163.03897,51.76);(163.03897,51.76);(163.03897,51.76);(163.03897,51.76);(163.03897,51.76);(163.03897,51.76);(181.04954,100.0);(181.04954,100.0);(181.04954,100.0);(181.04954,100.0);(181.04954,100.0);(181.04954,100.0);(181.04954,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(65.03858,7.76);(93.03349,22.47);(93.03349,22.47);(93.03349,22.47);(107.04914,27.63);(107.04914,27.63);(109.02841,8.57);(109.02841,8.57);(109.02841,8.57);(109.02841,8.57);(109.02841,8.57);(117.03349,43.53);(117.03349,43.53);(119.04914,13.19);(119.04914,13.19);(121.02841,54.32);(121.02841,54.32);(121.02841,54.32);(121.02841,54.32);(121.02841,54.32);(121.02841,54.32);(121.02841,54.32);(121.02841,54.32);(123.04406,16.13);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(135.04406,100.0);(145.02841,16.38);(145.02841,16.38);(145.02841,16.38);(151.03897,7.92);(151.03897,7.92);(153.05462,10.67);(153.05462,10.67);(163.03897,19.77);(163.03897,19.77);(163.03897,19.77);(163.03897,19.77);(163.03897,19.77);(163.03897,19.77);(163.03897,19.77);(163.03897,19.77);(181.04954,17.4);(181.04954,17.4);(181.04954,17.4);(181.04954,17.4);(181.04954,17.4);(181.04954,17.4);(181.04954,17.4)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,10.35);(51.02293,48.43);(53.03858,47.88);(55.01784,31.04);(57.03349,10.57);(63.02293,33.76);(65.03858,23.81);(75.02293,25.87);(77.03858,46.7);(79.01784,18.64);(79.01784,18.64);(81.03349,100.0);(81.03349,100.0);(93.03349,25.39);(93.03349,25.39);(93.03349,25.39);(105.03349,16.35);(105.03349,16.35);(107.04914,15.14);(107.04914,15.14);(109.02841,37.01);(109.02841,37.01);(109.02841,37.01);(109.02841,37.01);(109.02841,37.01);(111.04406,13.82);(111.04406,13.82);(111.04406,13.82);(111.04406,13.82);(111.04406,13.82);(111.04406,13.82);(117.03349,31.27);(117.03349,31.27);(119.04914,23.37);(119.04914,23.37);(121.02841,15.16);(121.02841,15.16);(121.02841,15.16);(121.02841,15.16);(121.02841,15.16);(121.02841,15.16);(121.02841,15.16);(121.02841,15.16);(123.04406,22.3);(133.02841,11.18);(133.02841,11.18);(133.02841,11.18);(133.02841,11.18);(133.02841,11.18);(133.02841,11.18);(133.02841,11.18);(133.02841,11.18);(133.02841,11.18);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(135.04406,50.72);(145.02841,12.51);(145.02841,12.51);(145.02841,12.51)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(161.02442,34.37);(161.02442,34.37);(161.02442,34.37);(161.02442,34.37);(161.02442,34.37);(161.02442,34.37);(161.02442,34.37);(179.03498,85.28);(179.03498,85.28);(179.03498,85.28);(179.03498,85.28);(179.03498,85.28);(179.03498,85.28);(179.03498,85.28)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(105.03459,7.28);(105.03459,7.28);(107.01385,18.02);(107.01385,18.02);(107.01385,18.02);(107.01385,18.02);(107.01385,18.02);(109.0295,14.49);(109.0295,14.49);(109.0295,14.49);(109.0295,14.49);(109.0295,14.49);(117.03459,16.12);(117.03459,16.12);(131.01385,8.73);(131.01385,8.73);(131.01385,8.73);(133.0295,43.86);(133.0295,43.86);(133.0295,43.86);(133.0295,43.86);(133.0295,43.86);(133.0295,43.86);(133.0295,43.86);(133.0295,43.86);(133.0295,43.86);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(161.02442,44.32);(161.02442,44.32);(161.02442,44.32);(161.02442,44.32);(161.02442,44.32);(161.02442,44.32);(161.02442,44.32);(179.03498,8.21);(179.03498,8.21);(179.03498,8.21);(179.03498,8.21);(179.03498,8.21);(179.03498,8.21);(179.03498,8.21)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,7.86);(51.02402,6.48);(63.02402,9.25);(65.00329,12.71);(67.01894,11.04);(73.00837,8.0);(79.01894,10.44);(79.01894,10.44);(105.03459,24.02);(105.03459,24.02);(107.01385,14.27);(107.01385,14.27);(107.01385,14.27);(107.01385,14.27);(107.01385,14.27);(107.05024,10.93);(107.05024,10.93);(109.0295,7.26);(109.0295,7.26);(109.0295,7.26);(109.0295,7.26);(109.0295,7.26);(117.03459,13.29);(117.03459,13.29);(121.0295,9.29);(133.0295,100.0);(133.0295,100.0);(133.0295,100.0);(133.0295,100.0);(133.0295,100.0);(133.0295,100.0);(133.0295,100.0);(133.0295,100.0);(133.0295,100.0);(135.04515,7.13);(135.04515,7.13);(135.04515,7.13);(135.04515,7.13);(135.04515,7.13);(135.04515,7.13);(135.04515,7.13)

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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Showing entry for Anthenobilic acid