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CHEBI:217743 - Isocryptoporic acid H

Default Structure
ChEBI IDCHEBI:217743
ChEBI NameIsocryptoporic acid H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O7
Net Charge0
Average Mass396.480
Monoisotopic Mass396.21480
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h6,13-15,17H,5,7-11H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1
InChIKeyPGTQRMPLONEWBV-YIBSWQHHSA-N
Species of MetaboliteComponentSourceComments
Polyporus ciliatus (ncbitaxon:134555) - PubMed (12169314)
ChEBI Ontology
Outgoing Relation(s)
Isocryptoporic acid H (CHEBI:217743) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(1R,2S)-1-[[(1S,4aS,8aS)-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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78439862ChemSpider