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(Q74411449)
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English
4-O-beta-D-glucosyl-trans-sinapate
anion
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Statements
instance of
type of chemical entity
0 references
subclass of
organic anion
0 references
D-glucoside
0 references
carbohydrate derivative
0 references
beta-glucoside
0 references
mass
385.11402045190994
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₁₇H₂₁O₁₀⁻
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
COc1cc(C=CC(=O)[O-])cc(OC)c1OC1OC(CO)C(O)C(O)C1O
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)[O-]
0 references
Identifiers
InChI
InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1
0 references
InChIKey
KKLWTTVTWMTNBP-KYXYLJOWSA-M
2 references
stated in
ChEBI release 2019-11-01
stated in
ChEBI release 2020-09-01
CAS Registry Number
29881-39-8
0 references
PubChem CID
25244357
0 references
ChEBI ID
141763
mapping relation type
exact match
0 references
UniChem compound ID
2395904
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID00649458
1 reference
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
DSSTOX compound identifier
DTXCID20600208
0 references
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