CHEBI:168218 - Phytolaccinic 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 Phytolaccinic acid
ChEBI ID CHEBI:168218
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H48O6
Net Charge 0
Average Mass 516.719
Monoisotopic Mass 516.34509
InChI InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)
InChIKey YAGYBNOEVSEGSL-UHFFFAOYSA-N
SMILES OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(OC)=O)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(CO)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 Phytolaccinic acid (CHEBI:168218) is a triterpenoid (CHEBI:36615)
IUPAC Name
10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual Xrefs Databases
13498845 ChemSpider
HMDB0034640 HMDB
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