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(Q63396472)
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English
methyl 4-(1H-indol-3-yl)butanoate
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
217.11027872
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₃H₁₅NO₂
0 references
canonical SMILES
COC(=O)CCCC1=CNC2=CC=CC=C21
0 references
found in taxon
tomato
1 reference
stated in
Ultra-high performance liquid chromatography coupled to high resolution Orbitrap mass spectrometry for metabolomic profiling of the endogenous phytohormonal status of the tomato plant.
Identifiers
InChI
InChI=1S/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3
0 references
InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N
0 references
CAS Registry Number
15591-70-5
1 reference
InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N
stated in
CAS Common Chemistry
retrieved
8 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=15591-70-5
PubChem CID
85010
1 reference
matched by identifier from
InChIKey
InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N
SureChEMBL ID
SCHEMBL1358575
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N
UniChem compound ID
14294208
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-Fac_Eng_Univ_Tokyo-JP002653
0 references
MSBNK-Fac_Eng_Univ_Tokyo-JP005255
0 references
DSSTox substance ID
DTXSID90165990
2 references
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
matched by identifier from
InChIKey
InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID3088481
0 references
NSC number
520394
0 references
KNApSAcK ID
C00060117
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N
UNII
768B8C88XT
1 reference
matched by identifier from
InChIKey
InChIKey
ZEJUFCOACOWDPP-UHFFFAOYSA-N
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