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CHEBI:215890 - Cryptoporic acid A

Default Structure
ChEBI IDCHEBI:215890
ChEBI NameCryptoporic acid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O7
Net Charge0
Average Mass410.507
Monoisotopic Mass410.23045
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1O[C@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C22H34O7/c1-13-8-9-15-21(2,3)10-7-11-22(15,4)18(13)29-17(20(26)28-6)14(12-16(23)24)19(25)27-5/h14-15,17-18H,1,7-12H2,2-6H3,(H,23,24)/t14-,15+,17+,18+,22+/m1/s1
InChIKeyKKBSYSFIUSBXPW-CCYWLQMISA-N
Species of MetaboliteComponentSourceComments
Cryptoporus volvatus (ncbitaxon:40431) - DOI (10.1016/s0040-4039(01)91358-9)
ChEBI Ontology
Outgoing Relation(s)
Cryptoporic acid A (CHEBI:215890) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(3R,4S)-4-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
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78438626ChemSpider