NP-MRD: Showing NP-Card for (2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid (NP0234774)

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Record Information

Version

2.0

Created at

2022-09-06 17:01:18 UTC

Updated at

2022-09-06 17:01:18 UTC

NP-MRD ID

NP0234774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

Description

Fumonisin A1 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. (2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid was first documented in 2014 (PMID: 25153258). Based on a literature review a small amount of articles have been published on Fumonisin A1 (PMID: 34369295) (PMID: 26008230) (PMID: 25690692).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219012D          

 53 52  0  0  1  0            999 V2000
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    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
   13.2809    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  1  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
   23.9980    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    5.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    4.3677    0.0000 O   0  0  0  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
   13.2809    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    3.9552    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 20 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

114113  0  0  0  0  0  0  0  0999 V2000
   -4.0112    4.1118    3.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    3.2907    2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    2.5696    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0400    0.8640    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -0.3014   -0.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.9131   -0.2413   -2.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0293    1.6880   -4.2046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3615    2.0783   -3.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722    1.3323   -2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6570    2.6818   -5.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    2.3609   -6.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    3.9795   -4.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -1.0938    0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3485   -2.0289   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.7909   -1.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3817   -1.1484   -3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -1.4730   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.2853   -1.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4945   -4.2432    5.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4838   -2.9224    4.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3818   -2.1097   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2986   -0.9297    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0450   -0.1982    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212    1.5370    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090    0.7722   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476   -1.7884    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -2.9349    4.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.7272    4.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -4.3046    3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -3.5461    5.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -4.7494    5.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634   -6.7625    5.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -3.1519    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
 12 17  1  0
 17 19  1  0
 17 18  2  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 20 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 50  1  0
 48 49  2  0
 46 51  1  0
 51 53  1  0
 51 52  2  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  1
  6 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  6
 11 68  1  0
 11 69  1  0
 12 70  1  6
 13 71  1  0
 13 72  1  0
 16 73  1  0
 19 74  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 22 78  1  6
 23 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  1
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  1
 32 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  6
 35 99  1  0
 36100  1  6
 37101  1  0
 37102  1  0
 37103  1  0
 40104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 45108  1  0
 45109  1  0
 46110  1  6
 47111  1  0
 47112  1  0
 50113  1  0
 53114  1  0
M  END


  Mrv1652309062219012D          

 53 52  0  0  1  0            999 V2000
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    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
   13.2809    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  1  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
   23.9980    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    5.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    4.3677    0.0000 O   0  0  0  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
   13.2809    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    3.9552    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 20 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234774

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
ADACAMXIRQREOB-XUJMDKETSA-N

> <FORMULA>
C36H61NO16

> <MOLECULAR_WEIGHT>
763.875

> <EXACT_MASS>
763.399034888

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.19858755405524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-{[(5R,6R,7S,9S,11R,16S,18R,19R)-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_LOGP>
1.4777033261693215

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.7822388334083645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3094292066449973

> <JCHEM_PKA_STRONGEST_BASIC>
4.231160066013111

> <JCHEM_POLAR_SURFACE_AREA>
295.08

> <JCHEM_REFRACTIVITY>
185.6712000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-{[(5R,6R,7S,9S,11R,16S,18R,19R)-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      32.793  14.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.459  15.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.126  14.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.792  15.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.458  14.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  15.083   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.125  12.003   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  O   UNK     0      24.791  14.313   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.456  14.313   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      18.123  12.003   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      22.124  14.313   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.790  15.083   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.457  15.083   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.459  10.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      34.127  10.463   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      40.795  14.313   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      43.463  14.313   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.796  10.463   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      46.130  12.773   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      47.464  10.463   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      27.458   9.693   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      27.458   8.153   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.125  10.463   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.791   9.693   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.457  10.463   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.124   9.693   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.124   8.153   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      20.790  10.463   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      24.791   8.153   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      23.457   7.383   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      26.125   7.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    7   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   20   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₁NO₁₆

Average Mass

763.8750 Da

Monoisotopic Mass

763.39903 Da

IUPAC Name

(2R)-2-(2-{[(5R,6R,7S,9S,11R,16S,18R,19R)-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

Traditional Name

(2R)-2-(2-{[(5R,6R,7S,9S,11R,16S,18R,19R)-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

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

InChI Identifier

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

InChI Key

ADACAMXIRQREOB-XUJMDKETSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	1.48	ChemAxon
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	4.23	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	295.08 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	185.67 m³·mol⁻¹	ChemAxon
Polarizability	81.2 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

C00056557

Chemspider ID

4588885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5486176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Radic B, Kos J, Janic Hajnal E, Malachova A, Krska R, Sulyok M: Fusarium metabolites in maize from regions of Northern Serbia in 2016-2017. Food Addit Contam Part B Surveill. 2021 Dec;14(4):295-305. doi: 10.1080/19393210.2021.1961877. Epub 2021 Aug 9. [PubMed:34369295 ]
Tamura M, Mochizuki N, Nagatomi Y, Harayama K, Toriba A, Hayakawa K: A method for simultaneous determination of 20 Fusarium toxins in cereals by high-resolution liquid chromatography-Orbitrap mass spectrometry with a pentafluorophenyl column. Toxins (Basel). 2015 May 14;7(5):1664-82. doi: 10.3390/toxins7051664. [PubMed:26008230 ]
Tamura M, Mochizuki N, Nagatomi Y, Harayama K, Toriba A, Hayakawa K: Identification and quantification of fumonisin A1, A2, and A3 in corn by high-resolution liquid chromatography-orbitrap mass spectrometry. Toxins (Basel). 2015 Feb 16;7(2):582-92. doi: 10.3390/toxins7020582. [PubMed:25690692 ]
Tamura M, Mochizuki N, Nagatomi Y, Toriba A, Hayakawa K: Characterization of fumonisin A-series by high-resolution liquid chromatography-orbitrap mass spectrometry. Toxins (Basel). 2014 Aug 21;6(8):2580-93. doi: 10.3390/toxins6082580. [PubMed:25153258 ]
LOTUS database [Link]

Showing NP-Card for (2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid (NP0234774)

MOL for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D MOL for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D SDF for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D-SDF for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

PDB for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D PDB for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

SMILES for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

INCHI for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

Structure for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)

3D Structure for NP0234774 ((2r)-2-(2-{[(5r,6r,7s,9s,11r,16s,18r,19r)-6-{[(3r)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid)