Structure database (LMSD)

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LM IDLMSP03010022
Common NameSM(d18:0/22:0)
Systematic NameN-(docosanoyl)-sphinganine-1-phosphocholine
SynonymsC22DH Sphingomyelin
Exact Mass
788.6771 (neutral)    Calculate m/z:
FormulaC45H93N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
AbbrevSM 40:0;O2
Abbrev ChainsSM 18:0;O2/22:0
PubChem CID44260132
HMDB IDHMDB0012091
CHEBI ID89490
SWISSLIPIDS IDSLM:000395859
InChIKeyFONAXCRWZQFJHY-JCGOJSMZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m0/s1
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SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings0Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
878.99Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP13.77Molar
Refractivity
231.17