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	LMSP05019AAY
Common Name	GlcCer(d14:0/18:2(2E,4E))
Systematic Name	N-(2E,4E-octadecadienoyl)-1-β-glucosyl-tetradecasphinganine
Synonyms	-
Exact Mass	669.5180 (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	C38H71NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	ZXHGBLSYLVRIPQ-QCMRUQRKSA-N
InChI	InChI=1S/C38H71NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(42)39-31(32 (41)27-25-23-21-19-12-10-8-6-4-2)30-46-38-37(45)36(44)35(43)33(29-40)47-38/h22,2 4,26,28,31-33,35-38,40-41,43-45H,3-21,23,25,27,29-30H2,1-2H3,(H,39,42)/b24-22+,2 8-26+/t31-,32+,33+,35+,36?,37?,38+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(/C=C/C=C/CCCCCCCCCCCCC)=O)[C@] ([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)