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	LMSP03039AL4
Common Name	PI-Cer(d14:2(4E,8E)/14:1(9Z))
Systematic Name	N-(9Z-tetradecenoyl)-4E,8E-tetradecasphingadienine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	691.4061 (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	C34H62NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	BJTDRUSGKYXUJJ-QGONZYRUSA-N
InChI	InChI=1S/C34H62NO11P/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(37)35-26(27(36)23-21- 19-17-15-12-10-8-6-4-2)25-45-47(43,44)46-34-32(41)30(39)29(38)31(40)33(34)42/h9, 11-12,15,21,23,26-27,29-34,36,38-42H,3-8,10,13-14,16-20,22,24-25H2,1-2H3,(H,35,3 7)(H,43,44)/b11-9-,15-12+,23-21+/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(CCCCCCC/C=C\CCCC)=O)[C@] ([H])(O)/C=C/CC/C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)