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	LMSP03029BTF
Common Name	CerPE(d18:0/14:0)
Systematic Name	N-(tetradecanoyl)-sphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	634.5050 (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	C34H71N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	OALXMWVCVDRBBK-JHOUSYSJSA-N
InChI	InChI=1S/C34H71N2O6P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-33(37)32(31-42-43( 39,40)41-30-29-35)36-34(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h32-33,37H,3-31,35 H2,1-2H3,(H,36,38)(H,39,40)/t32-,33+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)