Structure Database (LMSD)
Common Name
KDN GD1a 2(d18:1/20:0)
Systematic Name
KDNα2-3Galβ1-3(KDNα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601DI03
Formula
Exact Mass
Calculate m/z
1782.950283
Sum Composition
Status
Computationally Generated
3D model of KDN GD1a 2(d18:1/20:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
UAGMQCSTZKQLHJ-SVXNWOQMSA-N
InChi (Click to copy)
InChI=1S/C82H146N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-56(96)84-46(47(91)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)43-112-76-66(105)64(103)70(53(41-88)115-76)119-77-67(106)65(104)69(54(42-89)116-77)118-75-57(83-45(3)90)71(63(102)55(117-75)44-113-81(79(108)109)36-48(92)58(97)72(121-81)60(99)50(94)38-85)120-78-68(107)74(62(101)52(40-87)114-78)123-82(80(110)111)37-49(93)59(98)73(122-82)61(100)51(95)39-86/h32,34,46-55,57-78,85-89,91-95,97-107H,4-31,33,35-44H2,1-3H3,(H,83,90)(H,84,96)(H,108,109)(H,110,111)/b34-32+/t46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74-,75-,76+,77-,78-,81+,82-/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](CO[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1704.61
Topological Polar Surface Area
680.81
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
8.35
Molar Refractivity
446.66
Admin
Created at
-
Updated at
26th Jul 2021