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CHEBI:168974 - Ceanothenic acid

Default Structure
ChEBI IDCHEBI:168974
ChEBI NameCeanothenic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O4
Net Charge0
Average Mass454.651
Monoisotopic Mass454.30831
SMILES[H][C@]12CC[C@]3([H])[C@@]4(C)C=CC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C(=O)O)CC[C@@]1(C(=O)O)CC[C@@H](C(=C)C)[C@@]12[H]
InChIInChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20-,21+,22+,26-,27+,28-,29+/m0/s1
InChIKeyCMDOQXSBVNWCEM-AKDRKZOISA-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)
Ceanothenic acid (CHEBI:168974) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,2R,5S,9S,10R,13R,14R,15R,18S)-2,6,6,9-tetramethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-7-ene-1,18-dicarboxylic acid
Manual XrefsDatabases
28663319ChemSpider