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	LMSP03039B1Y
Common Name	PI-Cer(d18:2(4E,14Z)/12:0(2OH[R]))
Systematic Name	N-(2R-hydroxytridecanoyl)-4E,14Z-sphingadienine-1-phospho-(1'-myo-inositol)
Synonyms	PI-Cer(d30:2h); PI-Cer(d18:2/12:0h)
Exact Mass	737.4479 (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	C36H68NO12P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	GXBQLFIMEUAUIC-GRYNIDGESA-N
InChI	InChI=1S/C36H68NO12P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-28(38)27(37-36(45) 29(39)25-23-21-18-12-10-8-6-4-2)26-48-50(46,47)49-35-33(43)31(41)30(40)32(42)34( 35)44/h7,9,22,24,27-35,38-44H,3-6,8,10-21,23,25-26H2,1-2H3,(H,37,45)(H,46,47)/b9 -7-,24-22+/t27-,28+,29+,30?,31+,32?,33?,34?,35+/m0/s1
SMILES	[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCC)=O)[C @]([H])(O)/C=C/CCCCCCCC/C=C\CCC
MS Spectra	-
Status	Active (generated by computational methods)