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(Q63391982)
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4-Hydroxybenzoylcholine
chemical compound
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default values for all languages
No label defined
No description defined
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
224.12811985609
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₂H₁₈NO₃⁺
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
0 references
found in taxon
Arabidopsis thaliana
2 references
stated in
Metabolome analysis of biosynthetic mutants reveals a diversity of metabolic changes and allows identification of a large number of new compounds in Arabidopsis
stated in
AtMetExpress development: a phytochemical atlas of Arabidopsis development
Sinapis alba
1 reference
stated in
Isolation and determination of p-hydroxybenzoylcholine in traditional Chinese medicine Semen sinapis Albae
Identifiers
InChI
InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
0 references
InChIKey
BAPAICNRGIBFJT-UHFFFAOYSA-O
0 references
CAS Registry Number
5094-31-5
1 reference
InChIKey
BAPAICNRGIBFJT-UHFFFAOYSA-O
stated in
CAS Common Chemistry
retrieved
10 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=5094-31-5
PubChem CID
151252
1 reference
matched by identifier from
InChIKey
InChIKey
BAPAICNRGIBFJT-UHFFFAOYSA-O
ChEBI ID
178112
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
UniChem compound ID
26869607
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-IPB_Halle-PB000306
0 references
MSBNK-IPB_Halle-PB000307
0 references
MSBNK-IPB_Halle-PB000308
0 references
MSBNK-IPB_Halle-PB000309
0 references
DSSTox substance ID
DTXSID40198970
2 references
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
matched by identifier from
InChIKey
InChIKey
BAPAICNRGIBFJT-UHFFFAOYSA-O
DSSTOX compound identifier
DTXCID00121461
0 references
Human Metabolome Database ID
HMDB0029559
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
BAPAICNRGIBFJT-UHFFFAOYSA-O
UNII
794QT4G4B2
1 reference
matched by identifier from
InChIKey
InChIKey
BAPAICNRGIBFJT-UHFFFAOYSA-O
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