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	LMSP03039AL7
Common Name	PI-Cer(d14:2(4E,8E)/15:1(9Z))
Systematic Name	N-(9Z-pentadecenoyl)-4E,8E-tetradecasphingadienine-1-phospho-(1'-myo-inositol)
Synonyms	-
Exact Mass	705.4217 (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	C35H64NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	XJQRZRDPALTRDR-VHTCRGBZSA-N
InChI	InChI=1S/C35H64NO11P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-29(38)36-27(28(37)24- 22-20-18-16-12-10-8-6-4-2)26-46-48(44,45)47-35-33(42)31(40)30(39)32(41)34(35)43/ h11-13,16,22,24,27-28,30-35,37,39-43H,3-10,14-15,17-21,23,25-26H2,1-2H3,(H,36,38 )(H,44,45)/b13-11-,16-12+,24-22+/t27-,28+,30?,31+,32?,33?,34?,35+/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\CCCCC)=O)[C@ ]([H])(O)/C=C/CC/C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)