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CHEBI:168155 - Cyclopassifloic acid D

Default Structure
ChEBI IDCHEBI:168155
ChEBI NameCyclopassifloic acid D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O6
Net Charge0
Average Mass504.708
Monoisotopic Mass504.34509
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)[C@H](O)CC(=O)C(C)C)[C@@H](O)C[C@H](O)[C@@]3(C)C(=O)O
InChIInChI=1S/C30H48O6/c1-16(2)19(31)13-20(32)17(3)18-9-10-27(5)21-7-8-22-28(6,25(35)36)23(33)14-24(34)30(22)15-29(21,30)12-11-26(18,27)4/h16-18,20-24,32-34H,7-15H2,1-6H3,(H,35,36)/t17-,18+,20+,21-,22-,23-,24-,26+,27-,28-,29-,30+/m0/s1
InChIKeyULQMFCLUVWBZLS-HDJSFYPOSA-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 D (CHEBI:168155) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,3R)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Manual XrefsDatabases
10242770ChemSpider