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CHEBI:226200 - Comnostin B

ChEBI IDCHEBI:226200
ChEBI NameComnostin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H38O4
Net Charge0
Average Mass426.597
Monoisotopic Mass426.27701
SMILESC[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@]3(C)C=O)[C@]1(C)Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C27H38O4/c1-17-8-12-25(3)21(10-13-27(5)22(25)9-11-24(27,2)16-28)26(17,4)15-19-14-18(23(30)31)6-7-20(19)29/h6-7,14,16-17,21-22,29H,8-13,15H2,1-5H3,(H,30,31)/t17-,21?,22?,24+,25+,26-,27-/m1/s1
InChIKeyJBBYKAGPJLHVPI-YIZMITPNSA-N
Species of MetaboliteComponentSourceComments
Nostoc commune (ncbitaxon:1178) - PubMed (10757714)
ChEBI Ontology
Outgoing Relation(s)
Comnostin B (CHEBI:226200) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
3-[[(3R,3aR,6R,7R,9aS)-3-ormyl-3,3a,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic acid
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8269518ChemSpider