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	LMSP02059ADI
Common Name	CerP(d14:1(4E)/15:0)
Systematic Name	N-(pentadecanoyl)-4E-tetradecasphingenine-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	SHZOIOLWLFTASI-LVDQGNEYSA-N
InChI	InChI=1S/C29H58NO6P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-29(32)30-27(26-36-37(3 3,34)35)28(31)24-22-20-18-16-12-10-8-6-4-2/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(CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)