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
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)
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
26th Jul 2021