Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601DD01
Formula
Exact Mass
Calculate m/z
1476.818813
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JPQAQVGBKJQSKI-KTEHPUQKSA-N
InChi (Click to copy)
InChI=1S/C69H124N2O31/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(78)40(71-48(81)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-93-65-56(88)54(86)60(46(36-75)96-65)99-66-57(89)55(87)59(47(37-76)97-66)98-64-49(70-39(3)77)61(52(84)44(34-73)94-64)100-67-58(90)63(53(85)45(35-74)95-67)102-69(68(91)92)32-42(79)50(82)62(101-69)51(83)43(80)33-72/h28,30,40-47,49-67,72-76,78-80,82-90H,4-27,29,31-38H2,1-3H3,(H,70,77)(H,71,81)(H,91,92)/b30-28+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59-,60+,61+,62+,63-,64-,65+,66-,67-,69-/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@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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
102
Rings
5
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1424.39
Topological Polar Surface Area
542.06
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
7.76
Molar Refractivity
374.80
Admin
Created at
-
Updated at
26th Jul 2021