Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601DH08
Formula
Exact Mass
Calculate m/z
1249.827464
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)
NLCFDRVAMQUESH-PJZARSFXSA-N
InChi (Click to copy)
InChI=1S/C65H119NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(73)66-46(47(70)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-82-62-57(78)56(77)59(51(44-69)84-62)85-63-58(79)61(55(76)50(43-68)83-63)87-65(64(80)81)41-48(71)53(74)60(86-65)54(75)49(72)42-67/h17-18,37,39,46-51,53-63,67-72,74-79H,3-16,19-36,38,40-45H2,1-2H3,(H,66,73)(H,80,81)/b18-17-,39-37+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
87
Rings
3
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1281.01
Topological Polar Surface Area
370.75
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
21
logP
12.21
Molar Refractivity
337.91
Admin
Created at
-
Updated at
26th Jul 2021