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	LMSP02059AUF
Common Name	CerP(d15:1(4E)/37:0)
Systematic Name	N-(heptatriacontanoyl)-4E-pentadecasphingenine-1-phosphate
Synonyms	-
Exact Mass	869.7601 (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	C52H104NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	PMJFTDSYDVJMGP-LBVNOBLISA-N
InChI	InChI=1S/C52H104NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28- 29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-52(55)53-50(49-59-60(56,57)58)51(54 )47-45-43-41-39-14-12-10-8-6-4-2/h45,47,50-51,54H,3-44,46,48-49H2,1-2H3,(H,53,55 )(H2,56,57,58)/b47-45+/t50-,51+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C =C/CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)