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	LMSP03039AF4
Common Name	PI-Cer(d14:1(8E)/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-8E-tetradecasphingenine-1-phospho-(1'-myo-inositol)
Synonyms	PI-Cer(d25:1h); PI-Cer(d14:1/11:0h)
Exact Mass	669.3853 (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	C31H60NO12P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	ZLEIZXWIIUCFPQ-QCQXDOAOSA-N
InChI	InChI=1S/C31H60NO12P/c1-3-5-7-9-11-12-14-15-17-19-23(33)22(32-31(40)24(34)20-18- 16-13-10-8-6-4-2)21-43-45(41,42)44-30-28(38)26(36)25(35)27(37)29(30)39/h11-12,22 -30,33-39H,3-10,13-21H2,1-2H3,(H,32,40)(H,41,42)/b12-11+/t22-,23+,24+,25?,26+,27 ?,28?,29?,30+/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)CCCC/C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)