In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0502AV06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2081.175926
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)
QVVUGIBOWZLXBK-OYRBUIAGSA-N
InChi (Click to copy)
InChI=1S/C98H176N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-81(126)78(123)84(63(49-107)135-94)138-96-82(127)79(124)85(64(50-108)136-96)139-97-83(128)89(143-93-68(100-55(5)111)87(73(118)61(47-105)133-93)141-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91)86(65(51-109)137-97)140-92-69(101-56(6)112)88(74(119)62(48-106)132-92)142-98-90(77(122)72(117)60(46-104)134-98)144-95-80(125)76(121)70(115)53(3)130-95/h41,43,53,57-65,67-98,103-109,113,115-128H,7-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b43-41+/t53?,57-,58+,59?,60?,61?,62?,63?,64?,65?,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-,97?,98-/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)CCCCCCCCCCCCCCCCCCCCCCCCC)[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
144
Rings
8
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2005.06
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
11.82
Molar Refractivity
531.60