Structure database (LMSD)

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LM IDLMSP03010057
Common NameSM(d18:2/20:1)
Systematic NameN-(11Z-eicosenoyl)-4E,12Z-sphingadienine-1-phosphocholine
Synonyms-
Exact Mass
754.5989 (neutral)    Calculate m/z:
FormulaC43H83N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931175
InChIKeyFQFXBCWLAYNXID-OZGPODLMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(4
7)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-
11-9-7-2/h11,13,20-21,34,36,41-42,46H,6-10,12,14-19,22-33,35,37-40H2,1-5H3,(H-,4
4,47,48,49)/b13-11-,21-20-,36-34+/t41-,42+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)
/C=C/CCCCCCCC/C=C\CCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings0Aromatic Rings0Rotatable Bonds38
 van der Waals
Molecular Volume
836.47Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP12.32Molar
Refractivity
221.65