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CHEBI:168218 - Phytolaccinic acid

Default Structure
ChEBI IDCHEBI:168218
ChEBI NamePhytolaccinic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O6
Net Charge0
Average Mass516.719
Monoisotopic Mass516.34509
SMILESCOC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1
InChIInChI=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)
InChIKeyYAGYBNOEVSEGSL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
13498845ChemSpider
HMDB0034640HMDB