CHEBI:197060 - Withaperuvin C

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ChEBI Name Withaperuvin C
ChEBI ID CHEBI:197060
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H38O7
Net Charge 0
Average Mass 486.605
Monoisotopic Mass 486.26175
InChI InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3/t17-,19+,20+,22+,24-,25+,26-,27+,28-/m0/s1
InChIKey IBJZGHYOMSKIJB-TWLFGGHSSA-N
SMILES O[C@]12[C@@]([C@@](O)(CC1)[C@@](O)([C@@]3(OC(=O)C(=C(C3)C)C)[H])C)(CC[C@]4([C@]2(C[C@@H](O)C=5[C@]4(C)C(=O)C=CC5)[H])[H])C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via withanolide )
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ChEBI Ontology
Outgoing Withaperuvin C (CHEBI:197060) is a withanolide (CHEBI:74716)
IUPAC Name
(2R)-2-[(1S)-1-hydroxy-1-[(6R,8R,9S,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Manual Xref Database
9267270 ChemSpider
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