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	LMSP02059CNV
Common Name	CerP(d20:1(4E)/21:0)
Systematic Name	N-(heneicosanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	715.5880 (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	C41H82NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	GUKDSBGSZFAAFI-PUYNVXOJSA-N
InChI	InChI=1S/C41H82NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-41(4 4)42-39(38-48-49(45,46)47)40(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h 34,36,39-40,43H,3-33,35,37-38H2,1-2H3,(H,42,44)(H2,45,46,47)/b36-34+/t39-,40+/m0 /s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC CC
MS Spectra	-
Status	Active (generated by computational methods)