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CHEBI:227074 - Higginsianin B

ChEBI IDCHEBI:227074
ChEBI NameHigginsianin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O4
Net Charge0
Average Mass428.613
Monoisotopic Mass428.29266
SMILESC=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@H](O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C27H40O4/c1-16(2)9-8-13-27(7)22-11-10-17(3)21(26(22,6)14-12-23(27)28)15-20-24(29)18(4)19(5)31-25(20)30/h9,21-23,28-29H,3,8,10-15H2,1-2,4-7H3/t21-,22-,23-,26-,27+/m1/s1
InChIKeyDZEAYBRRTVFUAI-GYPJDVINSA-N
Species of MetaboliteComponentSourceComments
Colletotrichum higginsianum (ncbitaxon:80884) - PubMed (26697898)
ChEBI Ontology
Outgoing Relation(s)
Higginsianin B (CHEBI:227074) is a diterpene lactone (CHEBI:49193)
IUPAC Name 
3-[[(1R,4aR,5S,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
Manual XrefsDatabases
58917300ChemSpider