CHEBI:175792 - Withaphysacarpin

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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 Withaphysacarpin
ChEBI ID CHEBI:175792
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H40O7
Net Charge 0
Average Mass 488.621
Monoisotopic Mass 488.27740
InChI InChI=1S/C28H40O7/c1-13-10-21(34-24(32)14(13)2)27(5,33)23-18(29)12-17-15-11-22-28(35-22)20(31)7-6-19(30)26(28,4)16(15)8-9-25(17,23)3/h6-7,13-18,20-23,29,31,33H,8-12H2,1-5H3/t13-,14+,15+,16-,17-,18-,20-,21+,22+,23-,25-,26-,27-,28+/m0/s1
InChIKey CZKZWDJWVZTWCF-KUQCCCELSA-N
SMILES O1[C@@]23[C@]([C@@]4([C@]([C@]5([C@@]([C@]([C@@H](O)C5)([C@@](O)([C@@]6(OC(=O)[C@@H]([C@H](C6)C)C)[H])C)[H])(CC4)C)[H])(C[C@@]12[H])[H])[H])(C)C(=O)C=C[C@@H]3O
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 Withaphysacarpin (CHEBI:175792) is a withanolide (CHEBI:74716)
IUPAC Name
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Manual Xref Database
23339843 ChemSpider
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