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3-Methylheptanoic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
branched chain fatty acids
0 references
mass
144.115029752
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₈H₁₆O₂
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CCCCC(C)CC(=O)O
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C8H16O2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
0 references
InChIKey
DVESMWJFKVAFSP-UHFFFAOYSA-N
0 references
CAS Registry Number
57403-74-4
0 references
ChEBI ID
165361
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C8H16O2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
SureChEMBL ID
SCHEMBL301256
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
DVESMWJFKVAFSP-UHFFFAOYSA-N
NMRShiftDB structure ID
20026347
1 reference
matched by identifier from
InChIKey
InChIKey
DVESMWJFKVAFSP-UHFFFAOYSA-N
DSSTox substance ID
DTXSID00972894
0 references
DSSTOX compound identifier
DTXCID901400355
0 references
LIPID MAPS ID
LMFA01020147
1 reference
stated in
LIPID MAPS
reference URL
http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download
retrieved
30 June 2018
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