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	LMSP0505DI04
Common Name	-
Systematic Name	Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1253.8224 (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	C64H119NO22
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261623
InChIKey	WBJWVQBDHZBOAM-SNGQYYOQSA-N
InChI	InChI=1S/C64H119NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37 -48(70)65-43(44(69)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-80-61-57(79)54(76 )58(47(40-68)84-61)85-64-60(87-62-55(77)52(74)49(71)42(3)81-62)59(51(73)46(39-67 )83-64)86-63-56(78)53(75)50(72)45(38-66)82-63/h34,36,42-47,49-64,66-69,71-79H,4- 33,35,37-41H2,1-3H3,(H,65,70)/b36-34+/t42?,43-,44+,45?,46?,47?,49+,50-,51-,52?,5 3-,54+,55-,56?,57?,58+,59-,60?,61+,62+,63?,64-/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)CCCCCCCCCCCCCCCCCCCCC)[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 87 Rings 4 Aromatic Rings 0 Rotatable Bonds 47   van der Waals Molecular Volume 1265.42 Topological Polar Surface Area 374.21 Hydrogen Bond Donors 14 Hydrogen Bond Acceptors 22   logP 11.67 Molar Refractivity 335.60