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CH5 : Summary
Code
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CH5
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One-letter code
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X
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Molecule name
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2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM
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Synonyms
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GLYCERO-3-PHOSPHOCHOLINE
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Systematic names
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Formula
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C8 H21 N O6 P
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Formal charge
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1
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Molecular weight
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258.229 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(OCC(O)CO)(OCC[N+](C)(C)C)O |
SMILES
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CACTVS |
3.341 |
C[N+](C)(C)CCO[P](O)(=O)OC[CH](O)CO |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N+](C)(C)CCOP(=O)(O)OCC(CO)O |
Canonical SMILES
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CACTVS |
3.341 |
C[N+](C)(C)CCO[P@@](O)(=O)OC[C@H](O)CO |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N+](C)(C)CCO[P@](=O)(O)OC[C@@H](CO)O |
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IUPAC InChI | InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1 |
IUPAC InChI key | SUHOQUVVVLNYQR-MRVPVSSYSA-O |
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wwPDB Information |
Atom count
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37 (16 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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2005-08-12
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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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