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(Q105254688)
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English
1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside
group of stereoisomers with the chemical formula C₃₆H₅₄O₁₁
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Statements
instance of
group of stereoisomers
0 references
subclass of
Withanolides
1 reference
inferred from
Withanolides
mass
662.366612548
dalton
1 reference
based on heuristic
inferred from InChI
chemical formula
C₃₆H₅₄O₁₁
0 references
canonical SMILES
O=C1OC(CC(=C1CO)C)C(C)C2CCC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)CC(OC(=O)C)C5(C)C4CCC23C
0 references
Identifiers
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
0 references
InChIKey
SKADEWVNQSRPEJ-UHFFFAOYSA-N
0 references
PubChem CID
85228887
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
SKADEWVNQSRPEJ-UHFFFAOYSA-N
ChEBI ID
188247
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
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
UniChem compound ID
32009520
1 reference
stated in
UniChem
Human Metabolome Database ID
HMDB0033729
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
SKADEWVNQSRPEJ-UHFFFAOYSA-N
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