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	LMSP03039A83
Common Name	PI-Cer(d16:1(8E)/12:0)
Systematic Name	N-(dodecanoyl)-8E-hexadecasphingenine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	695.4374 (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	C34H66NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	QLIUMMTYVPUIPE-CGGFEATLSA-N
InChI	InChI=1S/C34H66NO11P/c1-3-5-7-9-11-13-14-16-17-19-21-23-27(36)26(35-28(37)24-22- 20-18-15-12-10-8-6-4-2)25-45-47(43,44)46-34-32(41)30(39)29(38)31(40)33(34)42/h14 ,16,26-27,29-34,36,38-42H,3-13,15,17-25H2,1-2H3,(H,35,37)(H,43,44)/b16-14+/t26-, 27+,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(CCCCCCCCCCC)=O)[C@]([H]) (O)CCCC/C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)