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	LMSP03039AC7
Common Name	PI-Cer(d14:1(4E)/10:0)
Systematic Name	N-(decanoyl)-4E-tetradecasphingenine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	639.3748 (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	C30H58NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	YPUHMWMOZYBRSE-RPYBPOLESA-N
InChI	InChI=1S/C30H58NO11P/c1-3-5-7-9-11-12-14-15-17-19-23(32)22(31-24(33)20-18-16-13- 10-8-6-4-2)21-41-43(39,40)42-30-28(37)26(35)25(34)27(36)29(30)38/h17,19,22-23,25 -30,32,34-38H,3-16,18,20-21H2,1-2H3,(H,31,33)(H,39,40)/b19-17+/t22-,23+,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(CCCCCCCCC)=O)[C@]([H])(O )/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)