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CHEBI:199059 - Nigernin B

ChEBI IDCHEBI:199059
ChEBI NameNigernin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O2
Net Charge0
Average Mass302.458
Monoisotopic Mass302.22458
SMILESC=C(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)CC=C(C(=O)O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)15-8-10-20(4)12-11-19(3)9-7-14(18(21)22)5-6-16(19)17(15)20/h7,15-17H,1,5-6,8-12H2,2-4H3,(H,21,22)/t15-,16-,17-,19-,20-/m1/s1
InChIKeyPFAVBDISXGWGPS-UNNPPQAFSA-N
Species of MetaboliteComponentSourceComments
Phellodon niger (ncbitaxon:264079) - PubMed (20823596)
ChEBI Ontology
Outgoing Relation(s)
Nigernin B (CHEBI:199059) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1S,3aR,5aS,10aR,10bR)-3a,5a-dimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,9,10,10a,10b-decahydrocyclohepta[e]indene-8-carboxylic acid
Manual XrefsDatabases
28287879ChemSpider