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(Q105002121)
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English
4-Hydroxy-3,5,5-trimethyl-4-[3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
group of stereoisomers with the chemical formula C₁₉H₂₈O₉
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Statements
instance of
group of stereoisomers
0 references
subclass of
megastigmane
1 reference
inferred from
megastigmane
mass
400.1733324759998
dalton
1 reference
based on heuristic
inferred from InChI
chemical formula
C₁₉H₂₈O₉
0 references
canonical SMILES
O=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)COC2OC(CO)C(O)C(O)C2O
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Identifiers
InChI
InChI=1S/C19H28O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3
0 references
InChIKey
FUXBESIRIBMOMU-UHFFFAOYSA-N
0 references
PubChem CID
85081135
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
FUXBESIRIBMOMU-UHFFFAOYSA-N
UniChem compound ID
90507029
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-RIKEN-PR308945
1 reference
InChIKey
FUXBESIRIBMOMU-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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