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(Q76617031)
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beta-D-glucosyl salicylate
chemical compound
β-D-glucosyl salicylate
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxybenzoate
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Statements
instance of
type of chemical entity
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subclass of
1-O-(2-hydroxybenzoyl)-D-glucopyranose
1 reference
based on heuristic
inferred from SMILES
part of
salicylic acid glucosyltransferase (ester-forming) activity
1 reference
stated in
Gene Ontology release 2020-05-02
Rhea release 113
mass
300.08451747199996
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₁₃H₁₆O₈
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canonical SMILES
O=C(OC1OC(CO)C(O)C(O)C1O)c1ccccc1O
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C1=CC=C(C(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
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Identifiers
InChI
InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1
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InChIKey
XNHKMZHWRNMFCU-HMUNZLOLSA-N
1 reference
stated in
ChEBI release 2020-09-01
CAS Registry Number
60517-74-0
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PubChem CID
49859589
1 reference
matched by identifier from
InChIKey
InChIKey
XNHKMZHWRNMFCU-HMUNZLOLSA-N
ChEBI ID
145681
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1
UniChem compound ID
54011072
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID70678795
2 references
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
matched by identifier from
InChIKey
InChIKey
XNHKMZHWRNMFCU-HMUNZLOLSA-N
DSSTOX compound identifier
DTXCID10629544
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