CHEBI:168707 - 23-trans-p-Coumaroyloxytormentic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 23-trans-p-Coumaroyloxytormentic acid
ChEBI ID CHEBI:168707
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H54O8
Net Charge 0
Average Mass 650.853
Monoisotopic Mass 650.38187
InChI InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+
InChIKey SWEBUECVVVXRRV-NTEUORMPSA-N
SMILES OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(COC(=O)/C=C/C6=CC=C(O)C=C6)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 23-trans-p-Coumaroyloxytormentic acid (CHEBI:168707) is a triterpenoid (CHEBI:36615)
IUPAC Name
1,10,11-trihydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual Xrefs Databases
35015001 ChemSpider
HMDB0040682 HMDB
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