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	LMSP0505CN04
Common Name	-
Systematic Name	Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms	-
Exact Mass	1806.0390 (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	C86H155N3O36
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)	44261487
InChIKey	KALYGXGQFVOJAZ-SXBOIGJESA-N
InChI	InChI=1S/C86H155N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38- 40-58(98)89-51(52(97)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)46-112-82-71(109 )68(106)75(56(44-93)119-82)121-85-72(110)79(64(102)53(41-90)115-85)125-81-60(88- 50(6)96)77(123-84-70(108)67(105)62(100)48(4)114-84)76(57(45-94)118-81)122-86-73( 111)78(63(101)54(42-91)116-86)124-80-59(87-49(5)95)65(103)74(55(43-92)117-80)120 -83-69(107)66(104)61(99)47(3)113-83/h37,39,47-48,51-57,59-86,90-94,97,99-111H,7- 36,38,40-46H2,1-6H3,(H,87,95)(H,88,96)(H,89,98)/b39-37+/t47?,48?,51-,52+,53?,54? ,55?,56?,57?,59?,60?,61+,62+,63-,64-,65+,66?,67?,68+,69-,70-,71?,72?,73?,74+,75+ ,76+,77+,78-,79-,80-,81-,82+,83+,84+,85-,86-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C @H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O )C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCC CCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 125 Rings 7 Aromatic Rings 0 Rotatable Bonds 57   van der Waals Molecular Volume 1748.72 Topological Polar Surface Area 615.38 Hydrogen Bond Donors 22 Hydrogen Bond Acceptors 36   logP 11.32 Molar Refractivity 463.95