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	LMSP02059BWL
Common Name	CerP(d18:1(4E)/17:0)
Systematic Name	N-(heptadecanoyl)-4E-sphingenine-1-phosphate
Synonyms	-
Exact Mass	631.4941 (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	C35H70NO6P
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	Ceramide 1-phosphates [SP0205]
PubChem Compound ID (CID)	-
InChIKey	CSTDHPMBGKNWMA-QKSCFGQVSA-N
InChI	InChI=1S/C35H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)36-33(32-4 2-43(39,40)41)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37H,3- 27,29,31-32H2,1-2H3,(H,36,38)(H2,39,40,41)/b30-28+/t33-,34+/m0/s1
SMILES	[C@](COP(=O)(O)O)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)