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(Q104992499)
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English
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one
group of stereoisomers with the chemical formula C₂₈H₃₈O₆
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Statements
instance of
group of stereoisomers
0 references
subclass of
withanolides
1 reference
inferred from
withanolides
mass
470.26683893599983
dalton
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₈H₃₈O₆
0 references
canonical SMILES
O=C1OC(CC(=C1C)C)C(C)C2(O)CCC3C4C5OC5C6(O)CC=CC(=O)C6(C)C4CCC32C
0 references
Identifiers
InChI
InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3
0 references
InChIKey
FAZIYUIDUNHZRG-UHFFFAOYSA-N
0 references
PubChem CID
301757
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
FAZIYUIDUNHZRG-UHFFFAOYSA-N
ChEBI ID
182889
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3
UniChem compound ID
55932851
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-RIKEN-PR310388
1 reference
InChIKey
FAZIYUIDUNHZRG-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR310389
1 reference
InChIKey
FAZIYUIDUNHZRG-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
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