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	LMSP02059BKN
Common Name	CerP(d17:1(4E)/12:0)
Systematic Name	N-(dodecanoyl)-4E-heptadecasphingenine-1-phosphate
Synonyms	-
Exact Mass	547.4002 (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	C29H58NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	LJSDJRTUSJGWGA-LVDQGNEYSA-N
InChI	InChI=1S/C29H58NO6P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(31)27(26-36-37(33,3 4)35)30-29(32)25-23-21-19-16-12-10-8-6-4-2/h22,24,27-28,31H,3-21,23,25-26H2,1-2H 3,(H,30,32)(H2,33,34,35)/b24-22+/t27-,28+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)