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	LMSP03019ABG
Common Name	SM(d14:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	N-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-tetradecasphinganine-1-phosphocholine
Synonyms	-
Exact Mass	668.4893 (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	C37H69N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	BRGFDTGWAXVLEC-INZBWIFNSA-N
InChI	InChI=1S/C37H69N2O6P/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/h8,10,14, 16,18-19,21,23,35-36,40H,6-7,9,11-13,15,17,20,22,24-34H2,1-5H3,(H-,38,41,42,43)/ b10-8-,16-14-,19-18-,23-21-/t35-,36+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]( [H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)