Isochlorogenic acid b
precursor
Showing entry for Isochlorogenic acid b
Identification
- PhytoHub ID
- PHUB000620
- Name
- Isochlorogenic acid b
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 514.483
- Monoisotopic Mass
- 514.147511657
- Chemical Formula
- C26H26O11
- IUPAC Name
- (1R,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxy-1-methylcyclohexane-1-carboxylic acid
- InChI Key
- KWDHTKPGVPXTCW-OKXQOVHHSA-N
- InChI Identifier
InChI=1S/C26H26O11/c1-26(25(34)35)12-20(31)24(37-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)36-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t20-,21-,24-,26-/m1/s1
- SMILES
C[C@]1(C[C@@H](O)[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
- Structure
Structure for Isochlorogenic acid b
Calculated Properties
- Solubility (ALOGPS)
- 2.83e-02 g/l
- LogS (ALOGPS)
- -4.26
- LogP (ALOGPS)
- 2.57
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 9
- Polar Surface Area
- 191.04999999999995
- Refractivity
- 129.7984
- Polarizability
- 50.3393746890996
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.2132830098053087
- pKa (strongest acidic)
- 3.857039072417818
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Coumaric acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Cinnamic acid esters", "Cyclitols and derivatives", "Cyclohexanols", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Organic oxides", "Styrenes", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Coumaric acid or derivatives", "Cyclic alcohol", "Cyclitol or derivatives", "Cyclohexanol", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Secondary alcohol", "Styrene", "Tricarboxylic acid or derivatives"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (109.0289544,0.8006126682);(123.0446045,1.725354702);(125.0602545,1.413689006);(135.0446045,0.6992270044);(161.023869,1.404930455);(163.0395191,13.31443016);(173.0813839,1.333960917);(289.1075986,2.50299388);(291.1232487,0.8689928041);(305.1025133,1.619281722);(307.1181633,0.9567426008);(315.0868632,0.7580165707);(317.1025133,4.73388809);(319.1181633,1.529267994);(333.0974279,1.412386992);(335.1130779,11.8810785);(337.128728,1.787968217);(347.0766924,0.6941649339);(353.1236426,7.04354824);(391.1029072,0.9475233841);(393.1185573,1.993868133);(405.1185573,1.556700999);(451.1392927,1.660179516);(467.1342073,1.052535346);(469.1498574,4.711908307);(471.1655074,1.293382871);(479.1342073,1.373160895);(479.1342073,0.7973105958);(497.144772,11.36064126);(497.144772,0.8710904561);(515.1553367,15.90116279) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (109.0289544,1.307866415);(123.0446045,4.130083199);(133.0289544,1.469105995);(135.0446045,3.975063505);(161.023869,1.132378577);(163.0395191,18.96202817);(173.0813839,2.421445685);(189.0762985,3.098783551);(191.0919486,1.924078199);(289.1075986,1.660935499);(291.1232487,1.041659773);(305.1025133,3.109574315);(307.1181633,3.278478064);(309.1338134,2.253994491);(317.1025133,2.619751504);(319.1181633,1.031977667);(323.1130779,1.831207751);(335.1130779,12.57835923);(337.128728,2.902548403);(353.1236426,6.946223398);(391.1029072,1.86562172);(405.1185573,2.817886285);(451.1392927,1.908464473);(467.1342073,1.005475406);(469.1498574,2.84847499);(471.1655074,1.93832669);(479.1342073,1.120322219);(485.144772,1.239642857);(485.144772,1.239642857);(497.144772,4.250604628);(515.1553367,2.089994491) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (85.06533991,2.937025314);(105.0340398,1.935016481);(107.0496898,1.625105473);(109.0289544,2.594062604);(123.0446045,4.953602992);(133.0289544,1.796705495);(135.0446045,2.934043754);(143.0708192,3.822607679);(157.0864693,1.496755856);(163.0395191,9.929909858);(171.0657338,3.977565542);(173.0813839,10.45489902);(189.0762985,6.675417865);(203.0344337,1.44535326);(289.1075986,6.711836753);(305.1025133,7.611423308);(307.1181633,2.410411453);(317.1025133,1.756359343);(319.1181633,1.653964902);(323.1130779,1.51146145);(329.0661278,1.792799487);(335.1130779,3.961137618);(339.1443781,1.470166248);(393.1185573,1.750476948);(401.0872571,1.477044914);(403.1029072,1.464026831);(405.1185573,2.221073177);(427.1029072,2.166449477);(453.1185573,1.939686733);(455.1342073,1.928581835);(497.144772,1.595028334) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.0289544,0.3722674725);(123.0446045,0.4531760663);(135.0446045,1.472927489);(161.023869,6.329827747);(171.0657338,0.3317723958);(177.0187836,0.5171148587);(179.0344337,9.105384466);(187.0606485,0.4365795344);(229.0712131,0.2588804892);(289.1075986,0.4900292438);(291.0868632,1.332585889);(303.0868632,0.5698829103);(305.1025133,1.73858684);(307.1181633,2.218287163);(315.0868632,0.2742773629);(321.0974279,0.3600178541);(331.0817778,0.278760731);(333.0974279,6.796578011);(335.1130779,0.2549354283);(349.0923425,0.3314786532);(351.1079926,18.51221073);(389.0872571,0.4403348253);(391.1029072,0.8596301229);(397.0923425,0.428657316);(451.1392927,2.7938313);(467.1342073,0.3460085267);(469.1498574,10.35289899);(471.1291219,0.2459960452);(483.1291219,0.6084396503);(495.1291219,3.62429518);(513.1396866,27.86434671) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (121.0289544,5.725042564);(123.0446045,2.030040166);(135.0446045,2.62630148);(155.0708192,0.9199503036);(161.023869,7.059210866);(171.0657338,3.969140808);(173.0813839,1.985462589);(179.0344337,8.931179529);(229.0712131,2.374531354);(289.1075986,4.686617189);(291.1232487,2.019793164);(303.0868632,0.9457160593);(305.0661278,0.8596269247);(305.1025133,4.207689711);(307.1181633,5.946629981);(317.1025133,0.8669415315);(333.0974279,7.383198894);(335.1130779,1.934186846);(347.1130779,1.41780608);(351.1079926,11.06303397);(377.0872571,1.124800985);(379.1029072,1.200717876);(389.0872571,1.312109249);(391.1029072,2.386158632);(451.1392927,2.873156606);(467.1342073,0.787562133);(469.1498574,4.847669672);(471.1291219,0.8199608193);(495.1291219,2.604944001);(497.1083865,0.9192673903);(513.1396866,4.171552625) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.259663353);(44.99765427,0.675881999);(121.0289544,1.010975702);(133.0289544,1.269019613);(135.0446045,2.738281081);(143.0133043,0.8349631427);(159.0657338,3.541473295);(161.023869,16.66679594);(163.0395191,1.15141591);(165.0551691,0.8508160007);(171.0657338,1.070847927);(173.0813839,0.8925218943);(179.0344337,29.61588723);(187.0606485,7.048436662);(189.0762985,4.17306944);(191.0344337,0.860972987);(191.0919486,0.9604506686);(205.0500838,1.91430264);(215.0555631,1.638562547);(227.0555631,2.475745745);(229.0712131,4.34630572);(277.1075986,0.9201103961);(305.1025133,1.965077652);(307.1181633,2.632100373);(311.0191776,0.8704297742);(333.0974279,2.508808821);(335.1130779,1.966407314);(347.0766924,1.05367752);(351.1079926,1.203210714);(377.0872571,0.8705131311);(379.1029072,1.013274803) |
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