Structure database (LMSD)

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LM IDLMSP03010041
Common NameSM(d18:1/16:1)
Systematic NameN-(9Z-hexadecenoyl)-sphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
700.5519 (neutral)    Calculate m/z:
FormulaC39H77N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931145
SWISSLIPIDS IDSLM:000395253
InChIKeyOAHFTKWSJGVMTG-MBIABJCFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-4
8(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17
,19,30,32,37-38,42H,6-16,18,20-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b19-17-,32-3
0+/t37-,38+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\CCCCCC)=O)[C@]([H])(O)/C=C
/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
769.91Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP10.98Molar
Refractivity
203.28