CHEBI:188247 - 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside

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ChEBI Name 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside
ChEBI ID CHEBI:188247
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H54O11
Net Charge 0
Average Mass 662.817
Monoisotopic Mass 662.36661
InChI InChI=1S/C36H54O11/c1-17-12-27(46-33(43)23(17)15-37)18(2)24-8-9-25-22-7-6-20-13-21(45-34-32(42)31(41)30(40)28(16-38)47-34)14-29(44-19(3)39)36(20,5)26(22)10-11-35(24,25)4/h6,18,21-22,24-32,34,37-38,40-42H,7-16H2,1-5H3
InChIKey SKADEWVNQSRPEJ-UHFFFAOYSA-N
SMILES O(C1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)CO)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)CO)C1)C)C(=O)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside (CHEBI:188247) is a glycoside (CHEBI:24400)
1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside (CHEBI:188247) is a withanolide (CHEBI:74716)
IUPAC Name
[17-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Manual Xref Database
HMDB0033729 HMDB
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