Chebulinic acid
precursor
Showing entry for Chebulinic acid
Identification
- PhytoHub ID
- PHUB001672
- Name
- Chebulinic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 956.68
- Monoisotopic Mass
- 956.11309577
- Chemical Formula
- C41H32O27
- IUPAC Name
- 2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
- InChI Key
- YGVHOSGNOYKRIH-FJPMMHPYSA-N
- InChI Identifier
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1
- SMILES
[H][C@@]12[C@H](O)C(=O)OC3=C1C(=CC(O)=C3O)C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)[C@H]2CC(O)=O)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1
- Structure
Structure for Chebulinic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.36e+00 g/l
- LogS (ALOGPS)
- -2.61
- LogP (ALOGPS)
- 2.92
- Hydrogen Acceptors
- 21
- Hydrogen Donors
- 13
- Rotatable Bond Count
- 12
- Polar Surface Area
- 447.0900000000001
- Refractivity
- 210.9775000000002
- Polarizability
- 85.29645533469824
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.781475397283797
- pKa (strongest acidic)
- 3.158926682111319
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tannins
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydrolyzable tannins
- Direct Parent Name
- Hydrolyzable tannins
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3,4-dihydrocoumarins", "Acetals", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Galloyl esters", "Hydrocarbon derivatives", "Lactones", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- ["Ellagitannins", "tannin"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3,4-dihydrocoumarin", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromane", "Dihydroxybenzoic acid", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydrolyzable tannin", "Lactone", "M-hydroxybenzoic acid ester", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (125.0233204,2.897830405);(153.0182351,16.20745659);(171.0287997,17.95243835);(619.0929757,1.684423908);(741.0933696,1.69727033);(769.0882842,3.272294374);(771.1039343,3.712971168);(785.0831989,1.523021345);(787.0988489,7.594640503);(897.0992428,1.404370051);(911.1148929,2.148245704);(921.0992428,2.054925449);(929.1254576,1.433700819);(939.1098075,12.50665994);(957.1203722,4.637156831) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (59.01275576,2.337661072);(125.0233204,7.174455809);(153.0182351,25.21976268);(171.0287997,14.62577106);(619.0929757,1.476381368);(715.1141051,0.9730848631);(741.0933696,2.47646057);(743.1090197,2.167000709);(759.1039343,2.131830417);(769.0882842,1.320562032);(771.1039343,1.017452781);(787.0988489,3.875288826);(883.1199783,1.132311151);(911.1148929,3.211899831);(913.130543,1.47213351);(927.1098075,1.98610508);(929.1254576,3.035219676);(939.1098075,4.719836083) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (95.01275576,0.781743448);(97.02840582,1.176738499);(123.0076704,0.8737249091);(125.0233204,10.8346471);(127.0389705,1.828588149);(141.0182351,0.9007452164);(151.002585,1.408788074);(153.0182351,17.76870221);(171.0287997,11.1337259);(617.0773256,1.041431946);(619.0929757,2.974054122);(635.0878903,1.000310473);(713.098455,0.8607307783);(715.1141051,0.8445083919);(729.0933696,1.20034447);(741.0933696,3.39402712);(743.1090197,0.8454494071);(759.1039343,0.8902479098);(771.1039343,2.152595729);(783.0675488,0.7407464784);(785.0831989,1.435911185);(787.0988489,0.9757371056);(865.0730281,0.8003299932);(879.0886782,0.6916404358);(883.1199783,1.133839929);(895.0835928,2.231710245);(897.0992428,1.42890964);(899.1148929,0.8310591941);(927.1098075,0.9474150152);(929.1254576,1.077515985);(939.1098075,3.681447969) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (125.0244176,3.906456651);(151.0036822,11.95205182);(169.0142468,22.62540175);(741.0944668,2.299693119);(785.084296,4.682351044);(803.0948607,2.605551437);(867.1261608,1.557920795);(911.1159901,12.33289691);(927.1109047,2.534544657);(937.0952546,3.901612699);(955.1058193,12.3367726) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (125.0244176,8.459948818);(151.0036822,4.98996127);(169.0142468,27.87598649);(617.0784228,5.749730941);(633.0733374,1.406574627);(741.0944668,5.112095166);(759.1050315,1.437184369);(769.0893814,1.866215742);(785.084296,5.443666795);(787.0999461,2.000397848);(803.0948607,1.811917076);(897.10034,1.007932024);(909.10034,0.8114504595);(911.1159901,2.653409248);(927.1109047,4.305922727);(937.0952546,4.001904908);(955.1058193,1.475259588) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00837361,0.6445292691);(41.00328823,1.335851913);(59.01385292,3.193378853);(123.0087675,1.068730622);(125.0244176,6.99874514);(151.0036822,4.629644231);(169.0142468,31.73503773);(193.0142468,0.6346082185);(195.0298969,0.7853415343);(199.061197,1.312274571);(393.0463348,0.883154944);(561.052208,2.162568214);(603.0627727,0.9704216731);(605.0784228,2.04937335);(683.0889875,1.176370824);(687.1202876,0.8489187718);(697.068252,0.6161508765);(699.0839021,0.6761343);(703.1152022,0.840677656);(711.0839021,3.443138584);(713.0995522,2.268448535);(727.0788167,1.135032443);(729.0944668,2.865123771);(741.0944668,0.7245192377);(759.1050315,1.06424585);(787.0999461,1.035250508);(831.0897753,0.6277132591);(895.0846899,0.6312228985);(897.10034,0.7552323854);(927.1109047,1.40708313);(937.0952546,0.6328727728) |
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