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	LMSP03019A0B
Common Name	SM(d15:2(4E,8E)/10:0)
Systematic Name	N-(decanoyl)-4E,8E-pentadecasphingadienine-1-phosphocholine
Synonyms	-
Exact Mass	574.4111 (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	C30H59N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	LWUGUHCTPPKZHF-AUKHWXCASA-N
InChI	InChI=1S/C30H59N2O6P/c1-6-8-10-12-14-15-16-18-19-21-23-29(33)28(27-38-39(35,36)3 7-26-25-32(3,4)5)31-30(34)24-22-20-17-13-11-9-7-2/h15-16,21,23,28-29,33H,6-14,17 -20,22,24-27H2,1-5H3,(H-,31,34,35,36)/b16-15+,23-21+/t28-,29+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/C CCCCC
MS Spectra	-
Status	Active (generated by computational methods)