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	LMSP05019GKC
Common Name	LacCer(d14:0/14:0)
Systematic Name	N-(tetradecanoyl)-1-β-lactosyl-tetradecasphinganine
Synonyms	-
Exact Mass	779.5395 (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	C40H77NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	JFYITXFXXSMSSP-ZWAJYFPISA-N
InChI	InChI=1S/C40H77NO13/c1-3-5-7-9-11-13-14-16-18-20-22-24-32(45)41-28(29(44)23-21-1 9-17-15-12-10-8-6-4-2)27-51-39-37(50)35(48)38(31(26-43)53-39)54-40-36(49)34(47)3 3(46)30(25-42)52-40/h28-31,33-40,42-44,46-50H,3-27H2,1-2H3,(H,41,45)/t28-,29+,30 +,31+,33-,34?,35?,36?,37?,38+,39+,40-/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O)([H])(N C(CCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)