Structure Database (LMSD)
Common Name
Fumonisin B1
Systematic Name
Synonyms
3D model of Fumonisin B1
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)
UVBUBMSSQKOIBE-DSLOAKGESA-N
InChi (Click to copy)
InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
SMILES (Click to copy)
C[C@H](N)[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
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
31
Van der Waals Molecular Volume
723.77
Topological Polar Surface Area
288.51
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
15
logP
4.28
Molar Refractivity
180.66
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Created at
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Updated at
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