Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601DH04
Formula
Exact Mass
Calculate m/z
1195.780514
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
Biological Context
String Representations
InChiKey (Click to copy)
QMZAZILTZNUIGX-FMUVRJNISA-N
InChi (Click to copy)
InChI=1S/C61H113NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-48(69)62-42(43(66)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)41-78-58-53(74)52(73)55(47(40-65)80-58)81-59-54(75)57(51(72)46(39-64)79-59)83-61(60(76)77)37-44(67)49(70)56(82-61)50(71)45(68)38-63/h33,35,42-47,49-59,63-68,70-75H,3-32,34,36-41H2,1-2H3,(H,62,69)(H,76,77)/b35-33+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,61-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
3
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1214.45
Topological Polar Surface Area
370.75
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
21
logP
10.88
Molar Refractivity
319.53
Admin
Created at
-
Updated at
21st Jul 2021