NP-MRD: Showing NP-Card for Fumonisin A2 (NP0086343)

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Record Information

Version

2.0

Created at

2022-04-29 06:39:07 UTC

Updated at

2022-04-29 06:39:07 UTC

NP-MRD ID

NP0086343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumonisin A2

Description

Fumonisin A2 is found in Fusarium moniliforme.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208392D          

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M  END

     RDKit          3D

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 17 18  2  0
  7 20  1  0
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 21 22  1  0
 22 23  1  0
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 24 25  1  0
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 26 27  1  0
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 29 30  1  0
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 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 20 41  1  0
 41 42  1  0
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 42 44  1  0
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  1 54  1  0
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  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  6
  6 63  1  0
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  6 65  1  0
  7 66  1  6
 11 67  1  0
 11 68  1  0
 12 69  1  6
 13 70  1  0
 13 71  1  0
 16 72  1  0
 19 73  1  0
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 23 80  1  0
 24 81  1  0
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 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  1
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  1
 34 98  1  0
 35 99  1  1
 36100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 39104  1  0
 39105  1  0
 39106  1  0
 44107  1  0
 44108  1  0
 45109  1  6
 46110  1  0
 46111  1  0
 49112  1  0
 52113  1  0
M  END


  Mrv1652304292208392D          

 52 51  0  0  1  0            999 V2000
   14.5184   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6618    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    5.9072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5184    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5210    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 31  2  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 50  1  1  0  0  0
 33 51  1  6  0  0  0
  5 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0086343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@@H](C)C(OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)/t21-,22+,23-,25+,26+,27+,28-,29-,34?/m0/s1

> <INCHI_KEY>
GQCJWFPDXATUKS-BONHSZTRSA-N

> <FORMULA>
C36H61NO15

> <MOLECULAR_WEIGHT>
747.876

> <EXACT_MASS>
747.404120268

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.33407958260148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-{[(5R,7S,9S,16R,18S,19S)-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
3.1249480719999996

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.045919977242425

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4587666654455007

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4237802050871946

> <JCHEM_POLAR_SURFACE_AREA>
271.35999999999996

> <JCHEM_REFRACTIVITY>
183.48000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-{[(5R,7S,9S,16R,18S,19S)-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      27.101  20.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.101  18.727   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.435  17.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.435  16.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.768  15.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      28.435  13.337   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.434  15.647   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.100  16.417   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      25.767  16.417   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.766  15.647   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.433  13.337   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.101  15.647   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.102  11.797   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      29.768  11.027   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.435  11.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.101  11.027   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.101   9.487   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.767   8.717   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      28.435   8.717   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.767  11.797   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.434  11.027   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.434   9.487   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      23.100  11.797   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      29.768   9.487   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      43.105  15.647   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      45.773  15.647   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      48.440  14.107   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      49.774  11.797   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      47.106  11.797   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.769  11.797   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.102  16.417   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    8                                                            
CONECT   19    6   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   21                                                            
CONECT   32   19   33                                                       
CONECT   33   32   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45                                                            
CONECT   51   33                                                            
CONECT   52    5                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₁NO₁₅

Average Mass

747.8760 Da

Monoisotopic Mass

747.40412 Da

IUPAC Name

(2R)-2-(2-{[(5R,7S,9S,16R,18S,19S)-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

Traditional Name

(2R)-2-(2-{[(5R,7S,9S,16R,18S,19S)-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

CAS Registry Number

Not Available

SMILES

CCCC[C@@H](C)C(OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)/t21-,22+,23-,25+,26+,27+,28-,29-,34?/m0/s1

InChI Key

GQCJWFPDXATUKS-BONHSZTRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fusarium verticillioides	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.19	ALOGPS
logP	3.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	271.36 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	183.48 m³·mol⁻¹	ChemAxon
Polarizability	80.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Fumonisin A2 (NP0086343)

MOL for NP0086343 (Fumonisin A2)

3D MOL for NP0086343 (Fumonisin A2)

3D SDF for NP0086343 (Fumonisin A2)

3D-SDF for NP0086343 (Fumonisin A2)

PDB for NP0086343 (Fumonisin A2)

3D PDB for NP0086343 (Fumonisin A2)

SMILES for NP0086343 (Fumonisin A2)

INCHI for NP0086343 (Fumonisin A2)

Structure for NP0086343 (Fumonisin A2)

3D Structure for NP0086343 (Fumonisin A2)