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	LMSP03039BQC
Common Name	PI-Cer(d17:2(4E,8E)/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-4E,8E-heptadecasphingadienine-1-phospho-(1'-myo- inositol)
Synonyms	PI-Cer(d28:2h); PI-Cer(d17:2/11:0h)
Exact Mass	709.4166 (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	C34H64NO12P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	HWGRVQHYBGHVFG-FRCBNNRFSA-N
InChI	InChI=1S/C34H64NO12P/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-26(36)25(35-34(43)27( 37)23-21-19-16-10-8-6-4-2)24-46-48(44,45)47-33-31(41)29(39)28(38)30(40)32(33)42/ h14-15,20,22,25-33,36-42H,3-13,16-19,21,23-24H2,1-2H3,(H,35,43)(H,44,45)/b15-14+ ,22-20+/t25-,26+,27+,28?,29+,30?,31?,32?,33+/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)CCCCCCCCC)=O)[C@ ]([H])(O)/C=C/CC/C=C/CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)