CHEBI:176192 - Ixocarpalactone 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 Ixocarpalactone B
ChEBI ID CHEBI:176192
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C28H38O8
Net Charge 0
Average Mass 502.604
Monoisotopic Mass 502.25667
InChI InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21+,23+,24+,25+,26-,27-,28+/m1/s1
InChIKey RJARWAVNDSGUGC-JSAVSUPBSA-N
SMILES O1[C@@]23[C@]([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](O[C@@]7(OC(=O)[C@@H]([C@H]7C)C)[C@@H](O)[C@@]6(O)C)(C5)[H])[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 Ixocarpalactone B (CHEBI:176192) is a withanolide (CHEBI:74716)
IUPAC Name
(1S,2S,3'R,4S,4'R,6S,7S,8R,9R,10S,13S,14R,18S,19R,21R)-7,8,18-trihydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docos-16-ene-6,5'-oxolane]-2',15-dione
Manual Xref Database
10284644 ChemSpider
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