Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CL03
Formula
Exact Mass
Calculate m/z
2189.109031
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HCLATWVASFIPNY-FMPJNGFXSA-N
InChi (Click to copy)
InChI=1S/C98H172N4O49/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-64(118)102-52(53(114)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)48-136-90-77(128)75(126)81(62(46-109)141-90)143-94-80(131)88(151-98(96(134)135)39-55(116)66(100-50(4)112)85(150-98)73(124)61(45-108)148-97(95(132)133)38-54(115)65(99-49(3)111)84(149-97)68(119)56(117)40-103)82(63(47-110)142-94)144-89-67(101-51(5)113)83(70(121)58(42-105)137-89)145-92-78(129)87(72(123)59(43-106)139-92)147-93-79(130)86(71(122)60(44-107)140-93)146-91-76(127)74(125)69(120)57(41-104)138-91/h34,36,52-63,65-94,103-110,114-117,119-131H,6-33,35,37-48H2,1-5H3,(H,99,111)(H,100,112)(H,101,113)(H,102,118)(H,132,133)(H,134,135)/b36-34+/t52-,53+,54-,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-,97+,98-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
151
Rings
8
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2061.31
Topological Polar Surface Area
860.99
Hydrogen Bond Donors
31
Hydrogen Bond Acceptors
53
logP
7.72
Molar Refractivity
541.23
Admin
Created at
-
Updated at
30th Aug 2021