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	LMSP03039AI3
Common Name	PI-Cer(d14:2(4E,6E)/12:0)
Systematic Name	N-(dodecanoyl)-4E,6E-tetradecasphingadienine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	665.3904 (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	C32H60NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	CMZVNGFFWHHUTA-KMOXGHKSSA-N
InChI	InChI=1S/C32H60NO11P/c1-3-5-7-9-11-13-15-17-19-21-25(34)24(33-26(35)22-20-18-16- 14-12-10-8-6-4-2)23-43-45(41,42)44-32-30(39)28(37)27(36)29(38)31(32)40/h15,17,19 ,21,24-25,27-32,34,36-40H,3-14,16,18,20,22-23H2,1-2H3,(H,33,35)(H,41,42)/b17-15+ ,21-19+/t24-,25+,27?,28+,29?,30?,31?,32+/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/C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)