CHEBI:223139 - 13-epi-higginsianin C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 13-epi-higginsianin C
ChEBI ID CHEBI:223139
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H40O5
Net Charge 0
Average Mass 444.612
Monoisotopic Mass 444.28757
InChI InChI=1S/C27H40O5/c1-15-8-9-20-26(6,19(15)14-18-23(28)16(2)17(3)31-24(18)29)12-11-22-27(20,7)13-10-21(32-22)25(4,5)30/h19-22,28,30H,1,8-14H2,2-7H3/t19-,20-,21-,22-,26-,27+/m1/s1
InChIKey WJLHNBLWQUYSAS-VDCPFADWSA-N
SMILES O=C1OC(=C(C)C(=C1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@@H](O4)C(O)(C)C)C)C)O)C
Metabolite of Species Details
Colletotrichum higginsianum (NCBI:txid80884) See: PubMed
ChEBI Ontology
Outgoing 13-epi-higginsianin C (CHEBI:223139) is a organic heterotricyclic compound (CHEBI:26979)
13-epi-higginsianin C (CHEBI:223139) is a organooxygen compound (CHEBI:36963)
IUPAC Name
3-[[(3R,4aR,6aR,7R,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[]chromen-7-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
Manual Xref Database
128441891 ChemSpider
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