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	LMSP05019IOC
Common Name	LacCer(d21:1(4E)/11:0)
Systematic Name	N-(undecanoyl)-1-β-lactosyl-4E-heneicosasphingenine
Synonyms	-
Exact Mass	833.5864 (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	C44H83NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	UXSHIMJVAGHQNP-GFVLZKFNSA-N
InChI	InChI=1S/C44H83NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-33(48)32(4 5-36(49)28-26-24-22-12-10-8-6-4-2)31-55-43-41(54)39(52)42(35(30-47)57-43)58-44-4 0(53)38(51)37(50)34(29-46)56-44/h25,27,32-35,37-44,46-48,50-54H,3-24,26,28-31H2, 1-2H3,(H,45,49)/b27-25+/t32-,33+,34+,35+,37-,38?,39?,40?,41?,42+,43+,44-/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(CCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)