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CHEBI:203950 - Comnostin A

ChEBI IDCHEBI:203950
ChEBI NameComnostin A
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SubmitterMetaboLights
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FormulaC27H40O4
Net Charge0
Average Mass428.613
Monoisotopic Mass428.29266
SMILESC[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@]3(C)CO)[C@]1(C)Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C27H40O4/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/h6-7,14,17,21-22,28-29H,8-13,15-16H2,1-5H3,(H,30,31)/t17-,21?,22?,24+,25+,26-,27-/m1/s1
InChIKeyGADPAHOVYVZUKK-YIZMITPNSA-N
Species of MetaboliteComponentSourceComments
Nostoc commune (ncbitaxon:1178) - PubMed (10757714)
ChEBI Ontology
Outgoing Relation(s)
Comnostin A (CHEBI:203950) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
3-[[(3R,3aR,6R,7R,9aS)-3-(hydroxymethyl)-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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8540749ChemSpider