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CHEBI:227069 - Higginsianin A

ChEBI IDCHEBI:227069
ChEBI NameHigginsianin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O4
Net Charge0
Average Mass440.624
Monoisotopic Mass440.29266
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@@]3(C)O[C@H](C=C(C)C)C[C@@]23C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C28H40O4/c1-16(2)13-20-15-27(7)23-10-9-17(3)22(26(23,6)11-12-28(27,8)32-20)14-21-24(29)18(4)19(5)31-25(21)30/h13,20,22-23,29H,3,9-12,14-15H2,1-2,4-8H3/t20-,22-,23-,26-,27+,28-/m1/s1
InChIKeyJCMQWUXCWUAYCA-VNLNXZIKSA-N
Species of MetaboliteComponentSourceComments
Colletotrichum higginsianum (ncbitaxon:80884) - PubMed (26697898)
ChEBI Ontology
Outgoing Relation(s)
Higginsianin A (CHEBI:227069) is a naphthofuran (CHEBI:39270)
IUPAC Name 
3-[[(2S,3aR,5aR,6R,9aR,9bS)-3a,5a,9b-trimethyl-7-methylidene-2-(2-methylprop-1-enyl)-1,2,4,5,6,8,9,9a-octahydrobenzo[e][1]benzouran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
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78438862ChemSpider