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	LMSP02059ABM
Common Name	CerP(d14:0/20:1(11E))
Systematic Name	N-(11E-eicosenoyl)-tetradecasphinganine-1-phosphate
Synonyms	-
Exact Mass	617.4784 (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	C34H68NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	LWJZCVQYSBASQF-QLIZUCQBSA-N
InChI	InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(37)3 5-32(31-41-42(38,39)40)33(36)29-27-25-23-21-12-10-8-6-4-2/h15-16,32-33,36H,3-14, 17-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b16-15+/t32-,33+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCC/C=C/CCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)