Basic information
- CAS
10457-99-5- Standard SMILES
C[N+](C)(C)CC(=O)CC(=O)[O-]- InChIKey
YNOWULSFLVIUDH-UHFFFAOYSA-N- Molecular formula
- C7H13NO3
- Average molar mass
- 159.18 g/mol
- Monoisotopic mass
- 159.08954328
Overview
3-dehydrocarnitine is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium.
Names & identifiers
- Preferred name
- 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-oxo-, inner salt
- IUPAC
- 3-oxo-4-(trimethylazaniumyl)butanoate
- English name
- 1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-oxo-, inner salt
- Molecular formula
- C7H13NO3
- Molecular weight
- 159.18302
Names & synonyms
3-Dehydrocarnitine10457-99-5Dehydrocarnitine3-oxo-4-(trimethylazaniumyl)butanoate759KUA9C5Z1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-oxo-, inner salt(3-Carboxy-2-oxopropyl)trimethylammonium hydroxide inner saltAmmonium, (3-carboxyacetonyl)trimethyl-, hydroxide, inner saltCHEBI:57885DTXSID10426297RefChem:93644DTXCID30377131
Show more names
Levocarnitine Impurity 411-Propanaminium,3-carboxy-N,N,N-trimethyl-2-oxo-, inner saltRiboflavin Sodium Phosphate Impurity 7 (Riboflavin-3'-Phosphate)1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-oxo-, inner salt (9CI, ACI)
UNII-759KUA9C5Z3-oxo-4-(trimethylammonio)butanoate3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium, inner salt3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium3ppo3-DE-H-CARNITINELevocarnitine Impurity N22SCHEMBL2481796
Database identifiers
- CAS
10457-99-5- PubChem CID
- 6991982
- DTXSID
DTXSID10426297- ChEBI
CHEBI:57885- UNII
- 759KUA9C5Z
- Nikkaji
- J794.316D
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 164
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- FDA UNII
- 759 KUA9C5Z · 759KUA9C5Z
Chemistry & industry
Suppliers10 total
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
北京药素科技有限公司13051859142 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
郑州艾克姆化工有限公司13303867194 · [email protected]
河源广谱生物技术有限公司0762-3393039 18023108599 · [email protected]
武汉鑫晟阳生物科技有限公司18402740988 18402740988 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Additional notes
DefinitionChEBI: 3-dehydrocarnitine is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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