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	LMSP02059CL2
Common Name	CerP(d20:1(4E)/10:0(2OH[R]))
Systematic Name	N-(2R-hydroxydecanoyl)-4E-eicosasphingenine-1-phosphate
Synonyms	CerP(d30:1h); CerP(d20:1/10:0h)
Exact Mass	577.4107 (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	C30H60NO7P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	IUPURYSXTIZALZ-XOVVVQEXSA-N
InChI	InChI=1S/C30H60NO7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-28(32)27(26-3 8-39(35,36)37)31-30(34)29(33)25-23-20-10-8-6-4-2/h22,24,27-29,32-33H,3-21,23,25- 26H2,1-2H3,(H,31,34)(H2,35,36,37)/b24-22+/t27-,28+,29+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC([C@H](O)CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)