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	LMSP02059ARN
Common Name	CerP(d15:1(4E)/10:0)
Systematic Name	N-(decanoyl)-4E-pentadecasphingenine-1-phosphate
Synonyms	-
Exact Mass	491.3376 (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	C25H50NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	HMONHHJIROELMI-VYQUXUJXSA-N
InChI	InChI=1S/C25H50NO6P/c1-3-5-7-9-11-12-13-15-16-18-20-24(27)23(22-32-33(29,30)31)2 6-25(28)21-19-17-14-10-8-6-4-2/h18,20,23-24,27H,3-17,19,21-22H2,1-2H3,(H,26,28)( H2,29,30,31)/b20-18+/t23-,24+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)