Structure Database (LMSD)

Common Name
Fumonisin A1
Systematic Name
Synonyms
LM ID
LMSP01080026
Status
Active
Exact Mass
Calculate m/z
763.399039
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Other Databases

PubChem CID

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

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Created at
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Updated at
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