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(Q82855565)
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ILE-ILE
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
244.178692628
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₂H₂₄N₂O₃
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CCC(C)C(N)C(=O)NC(C(=O)O)C(C)CC
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
0 references
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
0 references
PubChem CID
13879965
1 reference
matched by identifier from
InChIKey
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
23274590
1 reference
matched by identifier from
InChIKey
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
ChEBI ID
184772
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
MassBank accession ID
MSBNK-RIKEN-PR309066
1 reference
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR311051
1 reference
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
MSBNK-RIKEN-PR311053
1 reference
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
stated in
MassBank/MassBank-data: release version 2022.06 to wikidata
retrieved
4 September 2022
based on heuristic
InChIKey match
DSSTox substance ID
DTXSID60874380
1 reference
matched by identifier from
InChIKey
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID601012507
0 references
Human Metabolome Database ID
HMDB0028910
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
BCVIOZZGJNOEQS-UHFFFAOYSA-N
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