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CHEBI:198094 - Isocryptoporic acid I

Default Structure
ChEBI IDCHEBI:198094
ChEBI NameIsocryptoporic acid I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O8
Net Charge0
Average Mass412.479
Monoisotopic Mass412.20972
SMILESCC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H32O8/c1-11-5-6-14-20(2,3)15(22)7-8-21(14,4)13(11)10-29-17(19(27)28)12(18(25)26)9-16(23)24/h5,12-15,17,22H,6-10H2,1-4H3,(H,23,24)(H,25,26)(H,27,28)/t12-,13-,14-,15-,17+,21+/m0/s1
InChIKeyRIUQIOHIZIJIQO-OECSREOESA-N
Species of MetaboliteComponentSourceComments
Polyporus ciliatus (ncbitaxon:134555) - PubMed (12169314)
ChEBI Ontology
Outgoing Relation(s)
Isocryptoporic acid I (CHEBI:198094) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(1R,2S)-1-[[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
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