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	LMSP03039BQE
Common Name	PI-Cer(d17:2(4E,8E)/12:0(2OH[R]))
Systematic Name	N-(2R-hydroxytridecanoyl)-4E,8E-heptadecasphingadienine-1-phospho-(1'-myo- inositol)
Synonyms	PI-Cer(d29:2h); PI-Cer(d17:2/12:0h)
Exact Mass	723.4323 (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	C35H66NO12P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	PXAIAKVRNNLXML-DNKCBBQHSA-N
InChI	InChI=1S/C35H66NO12P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-27(37)26(36-35(44)28( 38)24-22-20-17-12-10-8-6-4-2)25-47-49(45,46)48-34-32(42)30(40)29(39)31(41)33(34) 43/h15-16,21,23,26-34,37-43H,3-14,17-20,22,24-25H2,1-2H3,(H,36,44)(H,45,46)/b16- 15+,23-21+/t26-,27+,28+,29?,30+,31?,32?,33?,34+/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)CCCCCCCCCC)=O)[C @]([H])(O)/C=C/CC/C=C/CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)