Structure database (LMSD)

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LM IDLMSP03010058
Common NameSM(d16:1/22:1)
Systematic NameN-(13Z-docosenoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
756.6145 (neutral)    Calculate m/z:
FormulaC43H85N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931177
SWISSLIPIDS IDSLM:000397962
InChIKeyKPTCFDRXDCXXSG-GKAOGSCXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H85N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-3
7-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-17-15-13-
11-9-7-2/h19-20,34,36,41-42,46H,6-18,21-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b20
-19-,36-34+/t41-,42+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(
O)/C=C/CCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
839.11Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP12.54Molar
Refractivity
221.75