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	LMSP02059CUX
Common Name	CerP(d21:0/13:0)
Systematic Name	N-(tridecanoyl)-heneicosasphinganine-1-phosphate
Synonyms	-
Exact Mass	619.4941 (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	C34H70NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	HQTKYVMQJIPFMS-JHOUSYSJSA-N
InChI	InChI=1S/C34H70NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-33(36)32(3 1-41-42(38,39)40)35-34(37)30-28-26-24-22-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H 3,(H,35,37)(H2,38,39,40)/t32-,33+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)