In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0505AI08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2022.138812
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)
DSORILOXSBYDIW-LTCCFRNWSA-N
InChi (Click to copy)
InChI=1S/C96H171N3O41/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)51-125-91-80(123)77(120)83(63(50-105)133-91)134-94-81(124)85(71(114)60(47-102)129-94)137-89-65(97-54(5)106)73(116)82(62(49-104)132-89)135-96-88(140-93-79(122)75(118)68(111)53(4)127-93)86(72(115)61(48-103)131-96)138-90-66(98-55(6)107)84(70(113)59(46-101)128-90)136-95-87(76(119)69(112)58(45-100)130-95)139-92-78(121)74(117)67(110)52(3)126-92/h21-22,41,43,52-53,56-63,65-96,100-105,108,110-124H,7-20,23-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b22-21-,43-41+/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)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(NC(C)=O)[C@@H](OC(CO)[C@H]2O)O[C@H]2C(O[C@@H]3OC(C)[C@H](O)C(O)[C@H]3O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
140
Rings
8
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1950.67
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
12.20
Molar Refractivity
518.00