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	LMSP02059CDB
Common Name	CerP(d19:1(4E)/37:0)
Systematic Name	N-(heptatriacontanoyl)-4E-nonadecasphingenine-1-phosphate
Synonyms	-
Exact Mass	925.8227 (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	C56H112NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	MYIUNZYYTUGLII-ZUBCIKDGSA-N
InChI	InChI=1S/C56H112NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30- 31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-56(59)57-54(53-63-64(60,61)62)55(58 )51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h49,51,54-55,58H,3-48,50,52-53H2,1- 2H3,(H,57,59)(H2,60,61,62)/b51-49+/t54-,55+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C =C/CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)