In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AT05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1907.086716
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)
FMIRTTXVFWPOPX-BOXQJDEWSA-N
InChi (Click to copy)
InChI=1S/C90H162N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(105)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-119-87-75(116)72(113)78(59(46-99)124-87)127-89-76(117)73(114)79(60(47-100)125-89)128-90-77(118)83(132-86-64(92-51(4)103)81(68(109)57(44-97)122-86)130-84-63(91-50(3)102)70(111)66(107)55(42-95)120-84)80(61(48-101)126-90)129-85-65(93-52(5)104)82(69(110)58(45-98)121-85)131-88-74(115)71(112)67(108)56(43-96)123-88/h38,40,53-61,63-90,95-101,105,107-118H,6-37,39,41-49H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b40-38+/t53-,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?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@@H]1[C@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C2NC(C)=O)C(CO)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
132
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1843.86
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.76
Molar Refractivity
488.58