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	LMSP05019HIW
Common Name	LacCer(d17:0/13:0)
Systematic Name	N-(tridecanoyl)-1-β-lactosyl-heptadecasphinganine
Synonyms	-
Exact Mass	807.5708 (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	C42H81NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	NPMYVEDTPLWUSW-SKIWMAQCSA-N
InChI	InChI=1S/C42H81NO13/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-31(46)30(43-34(47)26-2 4-22-20-18-14-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)3 6(49)35(48)32(27-44)54-42/h30-33,35-42,44-46,48-52H,3-29H2,1-2H3,(H,43,47)/t30-, 31+,32+,33+,35-,36?,37?,38?,39?,40+,41+,42-/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(CCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)