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CHEBI:168423 - Cyclopassifloic acid B

Default Structure
ChEBI IDCHEBI:168423
ChEBI NameCyclopassifloic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H52O6
Net Charge0
Average Mass520.751
Monoisotopic Mass520.37639
SMILES[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@@]1(C)[C@@]2(C)CC[C@]1([H])[C@H](C)CC[C@@](O)(CO)C(C)C)[C@@H](O)C[C@H](O)[C@@]3(C)C(=O)O
InChIInChI=1S/C31H52O6/c1-18(2)30(37,17-32)12-9-19(3)20-10-11-27(5)21-7-8-22-28(6,25(35)36)23(33)15-24(34)31(22)16-29(21,31)14-13-26(20,27)4/h18-24,32-34,37H,7-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-,31-/m1/s1
InChIKeyWXPOFBIHDUXUII-UNWVVCGDSA-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)
Cyclopassifloic acid B (CHEBI:168423) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2R,5S)-5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Manual XrefsDatabases
10242768ChemSpider