Structure Database (LMSD)
Common Name
KDN GD1a 2(d18:1/24:1(15Z))
Systematic Name
KDNα2-3Galβ1-3(KDNα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601DI07
Formula
Exact Mass
Calculate m/z
1836.997233
Sum Composition
Status
Active (generated by computational methods)
3D model of KDN GD1a 2(d18:1/24:1(15Z))
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)
DVTZEFKOCAXDGQ-GDCGDVKDSA-N
InChi (Click to copy)
InChI=1S/C86H152N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-60(100)88-50(51(95)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-116-80-70(109)68(107)74(57(45-92)119-80)123-81-71(110)69(108)73(58(46-93)120-81)122-79-61(87-49(3)94)75(67(106)59(121-79)48-117-85(83(112)113)40-52(96)62(101)76(125-85)64(103)54(98)42-89)124-82-72(111)78(66(105)56(44-91)118-82)127-86(84(114)115)41-53(97)63(102)77(126-86)65(104)55(99)43-90/h18-19,36,38,50-59,61-82,89-93,95-99,101-111H,4-17,20-35,37,39-48H2,1-3H3,(H,87,94)(H,88,100)(H,112,113)(H,114,115)/b19-18-,38-36+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73-,74+,75+,76+,77+,78-,79-,80+,81-,82-,85+,86-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
6
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1771.17
Topological Polar Surface Area
680.81
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
9.69
Molar Refractivity
465.04
Admin
Created at
-
Updated at
26th Jul 2021