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	LMSP03039C3F
Common Name	PI-Cer(d21:2(4E,8E)/10:0)
Systematic Name	N-(decanoyl)-4E,8E-heneicosasphingadienine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	735.4687 (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	C37H70NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	NMQNDNWMXAWLGJ-GZBOOLLOSA-N
InChI	InChI=1S/C37H70NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-30(39)29( 38-31(40)27-25-23-20-10-8-6-4-2)28-48-50(46,47)49-37-35(44)33(42)32(41)34(43)36( 37)45/h18-19,24,26,29-30,32-37,39,41-45H,3-17,20-23,25,27-28H2,1-2H3,(H,38,40)(H ,46,47)/b19-18+,26-24+/t29-,30+,32?,33+,34?,35?,36?,37+/m0/s1
SMILES	[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCCCCC)=O)[C@]([H])(O )/C=C/CC/C=C/CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)