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	LMSP05019HIX
Common Name	LacCer(d17:0/14:0)
Systematic Name	N-(tetradecanoyl)-1-β-lactosyl-heptadecasphinganine
Synonyms	-
Exact Mass	821.5864 (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	C43H83NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	QDBFRFBZGHBUJC-UERRVOMFSA-N
InChI	InChI=1S/C43H83NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-32(47)31(44-35(48)27-2 5-23-21-19-16-14-12-10-8-6-4-2)30-54-42-40(53)38(51)41(34(29-46)56-42)57-43-39(5 2)37(50)36(49)33(28-45)55-43/h31-34,36-43,45-47,49-53H,3-30H2,1-2H3,(H,44,48)/t3 1-,32+,33+,34+,36-,37?,38?,39?,40?,41+,42+,43-/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)CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)