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	LMSP02059ADL
Common Name	CerP(d14:1(4E)/16:0)
Systematic Name	N-(hexadecanoyl)-4E-tetradecasphingenine-1-phosphate
Synonyms	-
Exact Mass	561.4158 (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	C30H60NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	VOIOEKRVOBQEAM-VARSQMIESA-N
InChI	InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-30(33)31-28(27-37-3 8(34,35)36)29(32)25-23-21-19-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1 -2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)