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	LMSP05019ADK
Common Name	GlcCer(t14:0/20:0)
Systematic Name	N-(eicosanoyl)-1-β-glucosyl-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	717.5755 (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	C40H79NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	SGOFAERQUFCESL-PELRFQMKSA-N
InChI	InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-35(44)41 -32(31-49-40-39(48)38(47)37(46)34(30-42)50-40)36(45)33(43)28-26-24-22-12-10-8-6- 4-2/h32-34,36-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,36-,37+,38?,39 ?,40+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H ])(O)[C@@H](CCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)