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	LMSP02059BKR
Common Name	CerP(d17:1(4E)/14:0)
Systematic Name	N-(tetradecanoyl)-4E-heptadecasphingenine-1-phosphate
Synonyms	-
Exact Mass	575.4315 (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	C31H62NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	AJJKQURIKPZFJU-INXZUHKUSA-N
InChI	InChI=1S/C31H62NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(33)29(28-38-39(35,3 6)37)32-31(34)27-25-23-21-19-16-14-12-10-8-6-4-2/h24,26,29-30,33H,3-23,25,27-28H 2,1-2H3,(H,32,34)(H2,35,36,37)/b26-24+/t29-,30+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)