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	LMSP03039AL0
Common Name	PI-Cer(d14:2(4E,8E)/13:0(2OH[R]))
Systematic Name	N-(2R-hydroxydodecanoyl)-4E,8E-tetradecasphingadienine-1-phospho-(1'-myo- inositol)
Synonyms	PI-Cer(d27:2h); PI-Cer(d14:2/13:0h)
Exact Mass	695.4010 (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	C33H62NO12P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	ZGKOSHJYDJVKLR-KGUIYUBRSA-N
InChI	InChI=1S/C33H62NO12P/c1-3-5-7-9-11-13-15-17-19-21-25(35)24(34-33(42)26(36)22-20- 18-16-14-12-10-8-6-4-2)23-45-47(43,44)46-32-30(40)28(38)27(37)29(39)31(32)41/h11 ,13,19,21,24-32,35-41H,3-10,12,14-18,20,22-23H2,1-2H3,(H,34,42)(H,43,44)/b13-11+ ,21-19+/t24-,25+,26+,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([C@H](O)CCCCCCCCCCC)=O)[ C@]([H])(O)/C=C/CC/C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)