NP-MRD: Showing NP-Card for Fumonisin B2 (NP0086334)

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Record Information

Version

2.0

Created at

2022-04-29 06:38:44 UTC

Updated at

2022-04-29 06:38:44 UTC

NP-MRD ID

NP0086334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumonisin B2

Description

Fumonisin B2, also known as FB2, belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions. Thus, fumonisin B2 is considered to be a sphingoid base. Fumonisin B2 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Fumonisin B2 is found in Fusarium moniliforme. It was first documented in 2021 (PMID: 35010141). Based on a literature review a significant number of articles have been published on fumonisin B2 (PMID: 35448875) (PMID: 35324667) (PMID: 35302923) (PMID: 35265585) (PMID: 35208195) (PMID: 35202108).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208382D          

 49 48  0  0  1  0            999 V2000
   10.4230    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1401    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 30  2  0  0  0  0
 18 31  1  0  0  0  0
 31 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
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 39 49  2  0  0  0  0
M  END

     RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
    0.1427    3.6871    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    2.7846    2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.4291    2.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    1.7227    1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.3950    1.4167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2785   -0.4128    2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -0.1833    0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7113   -2.1367   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -1.9435   -0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7088   -2.6690    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -2.4474   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.2696   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 20 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 46  1  0
 44 45  2  0
 42 47  1  0
 47 49  1  0
 47 48  2  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  6
  6 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  1
 11 64  1  0
 11 65  1  0
 12 66  1  6
 13 67  1  0
 13 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  1
 21 72  1  0
 21 73  1  0
 22 74  1  1
 23 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  1
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  6
 34 95  1  0
 35 96  1  6
 36 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 41102  1  0
 41103  1  0
 42104  1  6
 43105  1  0
 43106  1  0
 46107  1  0
 49108  1  0
M  END


  Mrv1652304292208382D          

 49 48  0  0  1  0            999 V2000
   10.4230    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1401    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 30  2  0  0  0  0
 18 31  1  0  0  0  0
 31 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
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 39 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086334

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1

> <INCHI_KEY>
UXDPXZQHTDAXOZ-STOIETHLSA-N

> <FORMULA>
C34H59NO14

> <MOLECULAR_WEIGHT>
705.839

> <EXACT_MASS>
705.393555584

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.1002011656214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.7195988357625273

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.74591811490538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158762261475544

> <JCHEM_PKA_STRONGEST_BASIC>
9.52972988204402

> <JCHEM_POLAR_SURFACE_AREA>
268.28

> <JCHEM_REFRACTIVITY>
174.03620000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumonisin B2

> <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      19.456  14.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      18.123  12.003   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.790  10.463   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.457  10.463   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.793  14.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      35.460  14.313   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      36.794  15.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.128  14.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.462  15.083   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.462  16.623   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      40.795  17.393   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      38.128  17.393   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      40.795  14.313   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.129  15.083   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      42.129  16.623   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      43.463  14.313   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      36.794  16.623   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.794  10.463   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.128   9.693   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.128   8.153   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.462   7.383   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.462   5.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.460   9.693   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      38.128  12.773   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.129  10.463   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      43.463   9.693   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      40.795   9.693   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      39.462  10.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   20                                                            
CONECT   31   18   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   31   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   39                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

Value	Source
FB2	ChEBI
Fumonisin-b2	MeSH

Chemical Formula

C₃₄H₅₉NO₁₄

Average Mass

705.8390 Da

Monoisotopic Mass

705.39356 Da

IUPAC Name

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

Traditional Name

fumonisin B2

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1

InChI Key

UXDPXZQHTDAXOZ-STOIETHLSA-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

Description

Belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Fumonisins

Direct Parent

Fumonisins

Alternative Parents

Substituents

Fumonisin skeleton
Fumonisin-skeleton
Hexacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fumonisin (CHEBI:38225 )
Mycotoxins (C19242 )
Sphingoid base analogs (LMSP01080023 )

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	-0.28	ALOGPS
logP	0.72	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.28 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	174.04 m³·mol⁻¹	ChemAxon
Polarizability	76.1 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056538

Chemspider ID

2015284

KEGG Compound ID

C19242

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fumonisin B2

METLIN ID

Not Available

PubChem Compound

2733489

PDB ID

Not Available

ChEBI ID

38225

Good Scents ID

Not Available

References

General References

Li K, Yu S, Yu D, Lin H, Liu N, Wu A: Biodegradation of Fumonisins by the Consecutive Action of a Fusion Enzyme. Toxins (Basel). 2022 Apr 9;14(4). pii: toxins14040266. doi: 10.3390/toxins14040266. [PubMed:35448875 ]
Mohan J, Sheik Abdul N, Nagiah S, Ghazi T, Chuturgoon AA: Fumonisin B2 Induces Mitochondrial Stress and Mitophagy in Human Embryonic Kidney (Hek293) Cells-A Preliminary Study. Toxins (Basel). 2022 Feb 25;14(3). pii: toxins14030171. doi: 10.3390/toxins14030171. [PubMed:35324667 ]
Nasaruddin N, Jinap S, Samsudin NIP, Kamarulzaman NH, Sanny M: Assessment of multi-mycotoxin contamination throughout the supply chain of maize-based poultry feed from selected regions of Malaysia by LC-MS/MS. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2022 Apr;39(4):777-787. doi: 10.1080/19440049.2022.2036821. Epub 2022 Mar 18. [PubMed:35302923 ]
Li Y, Yu Q, Yu W, Zhang S, Wen K, Shen J, Wang Z, Yu X: Development of Fluorescence Polarization Immunoassay With scFv to Detect Fumonisin Bs in Maize and Simultaneous Study of Their Molecular Recognition Mechanism. Front Chem. 2022 Feb 21;10:829038. doi: 10.3389/fchem.2022.829038. eCollection 2022. [PubMed:35265585 ]
Er Demirhan B, Demirhan B: Investigation of Twelve Significant Mycotoxin Contamination in Nut-Based Products by the LC-MS/MS Method. Metabolites. 2022 Jan 26;12(2). pii: metabo12020120. doi: 10.3390/metabo12020120. [PubMed:35208195 ]
Torrijos R, de Melo Nazareth T, Vila-Donat P, Manes J, Meca G: Use of Mustard Extracts Fermented by Lactic Acid Bacteria to Mitigate the Production of Fumonisin B1 and B2 by Fusarium verticillioides in Corn Ears. Toxins (Basel). 2022 Jan 21;14(2). pii: toxins14020080. doi: 10.3390/toxins14020080. [PubMed:35202108 ]
Brito VD, Achimon F, Zunino MP, Zygadlo JA, Pizzolitto RP: Fungal diversity and mycotoxins detected in maize stored in silo-bags: a review. J Sci Food Agric. 2022 May;102(7):2640-2650. doi: 10.1002/jsfa.11756. Epub 2022 Jan 25. [PubMed:35076089 ]
Szabo-Fodor J, Szeitzne-Szabo M, Bota B, Schieszl T, Angeli C, Gambacorta L, Solfrizzo M, Szabo A, Kovacs M: Assessment of Human Mycotoxin Exposure in Hungary by Urinary Biomarker Determination and the Uncertainties of the Exposure Calculation: A Case Study. Foods. 2021 Dec 22;11(1). pii: foods11010015. doi: 10.3390/foods11010015. [PubMed:35010141 ]
Krausova M, Ayeni KI, Wisgrill L, Ezekiel CN, Braun D, Warth B: Trace analysis of emerging and regulated mycotoxins in infant stool by LC-MS/MS. Anal Bioanal Chem. 2021 Dec 21. pii: 10.1007/s00216-021-03803-9. doi: 10.1007/s00216-021-03803-9. [PubMed:34932144 ]
Junsai T, Poapolathep S, Sutjarit S, Giorgi M, Zhang Z, Logrieco AF, Li P, Poapolathep A: Determination of Multiple Mycotoxins and Their Natural Occurrence in Edible Vegetable Oils Using Liquid Chromatography-Tandem Mass Spectrometry. Foods. 2021 Nov 13;10(11). pii: foods10112795. doi: 10.3390/foods10112795. [PubMed:34829076 ]

Showing NP-Card for Fumonisin B2 (NP0086334)

MOL for NP0086334 (Fumonisin B2)

3D MOL for NP0086334 (Fumonisin B2)

3D SDF for NP0086334 (Fumonisin B2)

3D-SDF for NP0086334 (Fumonisin B2)

PDB for NP0086334 (Fumonisin B2)

3D PDB for NP0086334 (Fumonisin B2)

SMILES for NP0086334 (Fumonisin B2)

INCHI for NP0086334 (Fumonisin B2)

Structure for NP0086334 (Fumonisin B2)

3D Structure for NP0086334 (Fumonisin B2)