Structure database (LMSD)

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LM IDLMSP01060002
Common NameSphinganine-1-phosphocholine
Systematic NameSphinganine-1-phosphocholine
SynonymsSM(d18:0/0:0)
Exact Mass
466.3536 (neutral)    Calculate m/z:
FormulaC23H51N2O5P
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassLysosphingomyelins and lysoglycosphingolipids [SP0106]
PubChem CID44260122
HMDB IDHMDB0012082
CHEBI ID132478
CAYMAN ID24463
InChIKeyGSEOJHIBPQRSNH-XZOQPEGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H51N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h22-23,26H,5-21,24H2,1-4H3/t22-,23+/m0/s1
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SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(N)[C@]([H])(O)CCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings0Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
492.24Topological Polar
Surface Area
104.84Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.79Molar
Refractivity
129.20