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	LMSP05019HUD
Common Name	LacCer(d18:1(4E)/11:0)
Systematic Name	N-(undecanoyl)-1-β-lactosyl-4E-sphingenine
Synonyms	-
Exact Mass	791.5395 (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	C41H77NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HXSSYIHVCSHDAM-HROWLMNVSA-N
InChI	InChI=1S/C41H77NO13/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30(45)29(42-33(46)2 5-23-21-19-12-10-8-6-4-2)28-52-40-38(51)36(49)39(32(27-44)54-40)55-41-37(50)35(4 8)34(47)31(26-43)53-41/h22,24,29-32,34-41,43-45,47-51H,3-21,23,25-28H2,1-2H3,(H, 42,46)/b24-22+/t29-,30+,31+,32+,34-,35?,36?,37?,38?,39+,40+,41-/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/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)