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152 : Summary
Code
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152
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One-letter code
|
X
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Molecule name
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CARNITINE
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Synonyms
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(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM
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Systematic names
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Formula
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C7 H16 N O3
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Formal charge
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1
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Molecular weight
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162.207 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CC(O)C[N+](C)(C)C |
SMILES
|
CACTVS |
3.341 |
C[N+](C)(C)C[CH](O)CC(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[N+](C)(C)CC(CC(=O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
C[N+](C)(C)C[C@H](O)CC(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[N+](C)(C)C[C@@H](CC(=O)O)O |
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IUPAC InChI | InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 |
IUPAC InChI key | PHIQHXFUZVPYII-ZCFIWIBFSA-O |
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wwPDB Information |
Atom count
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27 (11 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2002-12-19
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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