CHEBI:213531 - Geumsanol B

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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 Geumsanol B
ChEBI ID CHEBI:213531
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H28O7
Net Charge 0
Average Mass 416.470
Monoisotopic Mass 416.18350
InChI InChI=1S/C23H28O7/c1-6-12(2)20(26)22(4,28)8-7-15-9-14-10-17(25)23(5)19(16(14)11-29-15)18(13(3)24)21(27)30-23/h7-12,18-20,26,28H,6H2,1-5H3/b8-7+/t12-,18-,19-,20+,22+,23-/m0/s1
InChIKey XFHPBLLIRIOWTL-KYQVDUQNSA-N
SMILES O=C1C=C2C(=COC(=C2)/C=C/[C@@](O)([C@H](O)[C@H](CC)C)C)[C@@H]3[C@]1(OC(=O)[C@H]3C(=O)C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Geumsanol B (CHEBI:213531) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(6aR,9R,9aR)-9-acetyl-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-6a-methyl-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione
Manual Xref Database
78442232 ChemSpider
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