Structure Database (LMSD)
Common Name
Fumonisin A1
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Fumonisin A1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ADACAMXIRQREOB-LOQLDBEDSA-N
InChi (Click to copy)
InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)/t20-,21+,22-,24+,25+,26+,27+,28-,29-,34+/m0/s1
SMILES (Click to copy)
C[C@H](NC(=O)C)[C@@H](O)C[C@H](O)CCCC[C@@H](O)C[C@H](C)C[C@H](OC(=O)C[C@H](C(O)=O)CC(=O)O)[C@H](OC(=O)C[C@H](C(O)=O)CC(=O)O)[C@H](C)CCCC
References
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
764.52
Topological Polar Surface Area
291.59
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
4.46
Molar Refractivity
190.29
Admin
Created at
-
Updated at
-