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	LMSP03039B4V
Common Name	PI-Cer(d18:2(4E,8E)/12:0)
Systematic Name	N-(dodecanoyl)-4E,8E-sphingadienine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	721.4530 (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	C36H68NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	KJBFYZJSOGUKLK-IZTAYGCFSA-N
InChI	InChI=1S/C36H68NO11P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(38)28(37-30(39) 26-24-22-20-17-12-10-8-6-4-2)27-47-49(45,46)48-36-34(43)32(41)31(40)33(42)35(36) 44/h16,18,23,25,28-29,31-36,38,40-44H,3-15,17,19-22,24,26-27H2,1-2H3,(H,37,39)(H ,45,46)/b18-16+,25-23+/t28-,29+,31?,32+,33?,34?,35?,36+/m0/s1
SMILES	[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H]) (O)/C=C/CC/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)