In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0502AV07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2051.128976
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
BKDNWURSMXOASJ-HDUZMGBCSA-N
InChi (Click to copy)
InChI=1S/C96H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(112)100-55(56(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-127-92-79(124)76(121)82(61(47-105)133-92)136-94-80(125)77(122)83(62(48-106)134-94)137-95-81(126)87(141-91-66(98-53(5)109)85(71(116)59(45-103)131-91)139-89-65(97-52(4)108)73(118)69(114)57(43-101)129-89)84(63(49-107)135-95)138-90-67(99-54(6)110)86(72(117)60(46-104)130-90)140-96-88(75(120)70(115)58(44-102)132-96)142-93-78(123)74(119)68(113)51(3)128-93/h21-22,39,41,51,55-63,65-96,101-107,111,113-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b22-21-,41-39+/t51?,55-,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]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)C4NC(C)=O)C3NC(C)=O)C(O)[C@H](OC2CO)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
142
Rings
8
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1967.82
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
10.82
Molar Refractivity
522.27