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	LMSP03039ABF
Common Name	PI-Cer(d14:0/18:3(9Z,12Z,15Z))
Systematic Name	N-(9Z,12Z,15Z-octadecatrienoyl)-tetradecasphinganine-1-phospho-(1'-myo- inositol)
Synonyms	-
Exact Mass	747.4687 (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	C38H70NO11P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoinositols [SP0303]
PubChem Compound ID (CID)	-
InChIKey	YNZRWCQNVMIXSW-NZTJWCCSSA-N
InChI	InChI=1S/C38H70NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(41)39-30( 31(40)27-25-23-21-19-12-10-8-6-4-2)29-49-51(47,48)50-38-36(45)34(43)33(42)35(44) 37(38)46/h5,7,11,13,15-16,30-31,33-38,40,42-46H,3-4,6,8-10,12,14,17-29H2,1-2H3,( H,39,41)(H,47,48)/b7-5-,13-11-,16-15-/t30-,31+,33?,34+,35?,36?,37?,38+/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\C/C=C\C/C=C\ CC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)