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	LMSP0505DI02
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1197.7598 (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	C60H111NO22
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261621
InChIKey	QAFLQAYNBCGVDI-HCDIWKFZSA-N
InChI	InChI=1S/C60H111NO22/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(66)61-39 (40(65)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-76-57-53(75)50(72)54(43(36-64 )80-57)81-60-56(83-58-51(73)48(70)45(67)38(3)77-58)55(47(69)42(35-63)79-60)82-59 -52(74)49(71)46(68)41(34-62)78-59/h30,32,38-43,45-60,62-65,67-75H,4-29,31,33-37H 2,1-3H3,(H,61,66)/b32-30+/t38?,39-,40+,41?,42?,43?,45+,46-,47-,48?,49-,50+,51-,5 2?,53?,54+,55-,56?,57+,58+,59?,60-/m0/s1
SMILES	CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(CO)O[C@@H]2O[C @H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O )[C@@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 83 Rings 4 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 1196.22 Topological Polar Surface Area 374.21 Hydrogen Bond Donors 14 Hydrogen Bond Acceptors 22   logP 10.11 Molar Refractivity 317.13