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CHEBI:218909 - Comnostin E

ChEBI IDCHEBI:218909
ChEBI NameComnostin E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H38O4
Net Charge0
Average Mass426.597
Monoisotopic Mass426.27701
SMILESCC(=O)[C@@H]1CCC2[C@@]3(C)CC[C@@H](C)[C@@](C)(Cc4cc(C(=O)O)ccc4O)C3CC[C@]21C
InChIInChI=1S/C27H38O4/c1-16-10-12-26(4)22-9-7-20(17(2)28)25(22,3)13-11-23(26)27(16,5)15-19-14-18(24(30)31)6-8-21(19)29/h6,8,14,16,20,22-23,29H,7,9-13,15H2,1-5H3,(H,30,31)/t16-,20+,22?,23?,25+,26-,27-/m1/s1
InChIKeyPCLWWUDFTVTRTJ-ATCNUFKCSA-N
Species of MetaboliteComponentSourceComments
Nostoc commune (ncbitaxon:1178) - PubMed (10757714)
ChEBI Ontology
Outgoing Relation(s)
Comnostin E (CHEBI:218909) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
3-[[(3R,3aR,6R,7R,9aS)-3-acetyl-3a,6,7,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic acid
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8201072ChemSpider