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	LMSP02059CXR
Common Name	CerP(d21:1(4E)/12:0)
Systematic Name	N-(dodecanoyl)-4E-heneicosasphingenine-1-phosphate
Synonyms	-
Exact Mass	603.4628 (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	C33H66NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	COOMRXIPTFJXKK-STSAHMJASA-N
InChI	InChI=1S/C33H66NO6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-32(35)31(3 0-40-41(37,38)39)34-33(36)29-27-25-23-20-12-10-8-6-4-2/h26,28,31-32,35H,3-25,27, 29-30H2,1-2H3,(H,34,36)(H2,37,38,39)/b28-26+/t31-,32+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)