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	LMSP05019GLO
Common Name	LacCer(d14:0/22:0)
Systematic Name	N-(docosanoyl)-1-β-lactosyl-tetradecasphinganine
Synonyms	-
Exact Mass	891.6647 (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	C48H93NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	ABFJONNJZIKEMD-CHEKEBMHSA-N
InChI	InChI=1S/C48H93NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-4 0(53)49-36(37(52)31-29-27-25-23-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)6 1-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h36-39,41-48,50-52,54-58H,3-35H2,1-2 H3,(H,49,53)/t36-,37+,38+,39+,41-,42?,43?,44?,45?,46+,47+,48-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)