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CHEBI:218420 - Cryptoporic acid S

Default Structure
ChEBI IDCHEBI:218420
ChEBI NameCryptoporic acid S
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O8
Net Charge0
Average Mass468.587
Monoisotopic Mass468.27232
SMILESC=C1CCC2[C@](C)(CO)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OCCCC)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30)/t17-,18-,19?,21+,24-,25+/m0/s1
InChIKeyVNLMUYUQEVFVJO-DSWISHMVSA-N
Species of MetaboliteComponentSourceComments
Cryptoporus volvatus (ncbitaxon:40431) - PubMed (27756154)
ChEBI Ontology
Outgoing Relation(s)
Cryptoporic acid S (CHEBI:218420) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(2S)-2-[(1R)-1-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-butoxy-2-oxoethyl]butanedioic acid
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78441822ChemSpider