In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0502AX06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2015.117743
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)
AERZTGRUZDOEFS-WJUFMNGMSA-N
InChi (Click to copy)
InChI=1S/C94H170N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)96-52(53(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)50-124-88-73(117)71(115)80(60(48-103)131-88)133-89-74(118)72(116)81(61(49-104)132-89)134-90-76(120)83(66(110)56(44-99)126-90)136-92-78(122)85(68(112)58(46-101)128-92)138-94-79(123)86(69(113)59(47-102)130-94)139-93-77(121)84(67(111)57(45-100)129-93)137-91-75(119)82(65(109)55(43-98)127-91)135-87-63(95-51(3)105)70(114)64(108)54(42-97)125-87/h38,40,52-61,63-94,97-104,106,108-123H,4-37,39,41-50H2,1-3H3,(H,95,105)(H,96,107)/b40-38+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,63?,64-,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?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@@H]2C(O)[C@@H](O[C@@H]3C(O)[C@@H](O[C@@H]4C(O)[C@@H](O[C@@H]5C(O)[C@H](O[C@@H]6[C@H](O)C(O)[C@H](O[C@H]7[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC7CO)OC6CO)OC(CO)[C@@H]5O)OC(CO)[C@@H]4O)OC(CO)[C@@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
139
Rings
8
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1927.93
Topological Polar Surface Area
728.19
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
10.79
Molar Refractivity
510.30