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CHEBI:198547 - Cryptoporic acid R

Default Structure
ChEBI IDCHEBI:198547
ChEBI NameCryptoporic acid R
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48O8
Net Charge0
Average Mass524.695
Monoisotopic Mass524.33492
SMILESC=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C29H48O8/c1-6-8-15-35-24(31)17-21(27(34)36-16-9-7-2)25(26(32)33)37-18-22-20(3)11-12-23-28(4,19-30)13-10-14-29(22,23)5/h21-23,25,30H,3,6-19H2,1-2,4-5H3,(H,32,33)/t21-,22-,23-,25+,28-,29+/m0/s1
InChIKeySXVSSYHDQPCPKI-KXZOCZCFSA-N
Species of MetaboliteComponentSourceComments
Cryptoporus volvatus (ncbitaxon:40431) - DOI (10.1016/j.phytol.2015.09.005)
ChEBI Ontology
Outgoing Relation(s)
Cryptoporic acid R (CHEBI:198547) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(2R,3S)-2-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-butoxy-3-butoxycarbonyl-5-oxopentanoic acid
Manual XrefsDatabases
78441973ChemSpider