In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMSP03019ABB
Common Name	SM(d14:0/18:2(9E,12E))
Systematic Name	N-(9E,12E-octadecadienoyl)-tetradecasphinganine-1-phosphocholine
Synonyms	-
Exact Mass	672.5206 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C37H73N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	QJROWFJOIMIGNW-FBXGGHSXSA-N
InChI	InChI=1S/C37H73N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37(41)38-3 5(34-45-46(42,43)44-33-32-39(3,4)5)36(40)30-28-26-24-22-15-13-11-9-7-2/h14,16,18 -19,35-36,40H,6-13,15,17,20-34H2,1-5H3,(H-,38,41,42,43)/b16-14+,19-18+/t35-,36+/ m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C/C/C=C/CCCCC)=O)[C@]([H])(O )CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)