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	LMSP03039AL8
Common Name	PI-Cer(d14:2(4E,8E)/16:0(2OH[R]))
Systematic Name	N-(2R-hydroxyhexadecanoyl)-4E,8E-tetradecasphingadienine-1-phospho-(1'-myo- inositol)
Synonyms	PI-Cer(d30:2h); PI-Cer(d14:2/16:0h)
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	PUXRBMRGOHYRJE-OOVLBDFBSA-N
InChI	InChI=1S/C36H68NO12P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-29(39)36(45)37-27(28( 38)24-22-20-18-16-12-10-8-6-4-2)26-48-50(46,47)49-35-33(43)31(41)30(40)32(42)34( 35)44/h12,16,22,24,27-35,38-44H,3-11,13-15,17-21,23,25-26H2,1-2H3,(H,37,45)(H,46 ,47)/b16-12+,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)CCCCCCCCCCCCCC)= O)[C@]([H])(O)/C=C/CC/C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)