Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DH02
Formula
Exact Mass
Calculate m/z
1139.717914
Sum Composition
Status
Computationally Generated
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)
XQIOWZKNIDSYKV-SRYUARJYSA-N
InChi (Click to copy)
InChI=1S/C57H105NO21/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-44(65)58-38(39(62)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)37-74-54-49(70)48(69)51(43(36-61)76-54)77-55-50(71)53(47(68)42(35-60)75-55)79-57(56(72)73)33-40(63)45(66)52(78-57)46(67)41(64)34-59/h29,31,38-43,45-55,59-64,66-71H,3-28,30,32-37H2,1-2H3,(H,58,65)(H,72,73)/b31-29+/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55-,57-/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](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
79
Rings
3
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
1145.25
Topological Polar Surface Area
370.75
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
21
logP
9.32
Molar Refractivity
301.07
Admin
Created at
-
Updated at
26th Jul 2021