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	LMSP03019AJ5
Common Name	SM(d14:2(4E,6E)/18:4(9E,11E,13E,15E))
Systematic Name	N-(9E,11E,13E,15E-octadecatetraenoyl)-4E,6E-tetradecasphingadienine-1- phosphocholine
Synonyms	-
Exact Mass	664.4580 (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	C37H65N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	VIMIDYORVDAXHB-YEIHESRBSA-N
InChI	InChI=1S/C37H65N2O6P/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/h8,10,12, 14,16-19,24,26,28,30,35-36,40H,6-7,9,11,13,15,20-23,25,27,29,31-34H2,1-5H3,(H-,3 8,41,42,43)/b10-8+,14-12+,17-16+,19-18+,26-24+,30-28+/t35-,36+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)[C@]([H] )(O)/C=C/C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)