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	LMSP03019DBT
Common Name	SM(d22:1(4E)/31:0)
Systematic Name	N-(hentriacontanoyl)-4E-docosasphingenine-1-phosphocholine
Synonyms	-
Exact Mass	968.8649 (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	C58H117N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphocholines (sphingomyelins) [SP0301]
PubChem Compound ID (CID)	-
InChIKey	AVKOZBRGDZXRRS-DNGXGPJKSA-N
InChI	InChI=1S/C58H117N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33- 34-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61 )51-49-47-45-43-41-39-37-35-23-21-19-17-15-13-11-9-7-2/h49,51,56-57,61H,6-48,50, 52-55H2,1-5H3,(H-,59,62,63,64)/b51-49+/t56-,57+/m0/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@] ([H])(O)/C=C/CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)