In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505AU06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2024.154462
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
HHDSRNQFPPGZTP-SZDJCTMVSA-N
InChi (Click to copy)
InChI=1S/C96H173N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)75(118)82(61(48-103)133-91)134-95-80(123)87(70(113)59(46-101)129-95)139-90-66(98-55(6)107)86(138-93-77(120)73(116)68(111)53(4)127-93)84(63(50-105)132-90)136-96-81(124)88(71(114)60(47-102)130-96)140-89-65(97-54(5)106)85(137-92-76(119)72(115)67(110)52(3)126-92)83(62(49-104)131-89)135-94-78(121)74(117)69(112)58(45-100)128-94/h41,43,52-53,56-63,65-96,100-105,108,110-124H,7-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70-,71-,72?,73?,74-,75+,76-,77-,78?,79?,80?,81?,82+,83+,84+,85+,86+,87-,88-,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1
SMILES (Click to copy)
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(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
140
Rings
8
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1953.31
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
12.42
Molar Refractivity
518.10