NP-MRD: Showing NP-Card for 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid (NP0231444)

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Record Information

Version

2.0

Created at

2022-09-06 12:18:28 UTC

Updated at

2022-09-06 12:18:28 UTC

NP-MRD ID

NP0231444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Description

Isofumonisin B1 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. Isofumonisin B1 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306392D          

 50 49  0  0  0  0            999 V2000
    3.9552    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 27  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 26  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 50 32  1  0  0  0  0
M  END

     RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
   -7.1260    1.5542   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976    2.1840   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    2.1118   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.6479   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    0.3506   -1.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6641    0.9848   -3.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    0.5811   -0.8273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9524    1.8725   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    2.7171   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    2.2601   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    4.0781    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    4.1810    1.6594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6195    5.6242    2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    6.3804    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    5.9354    1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    7.7493    2.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    3.5044    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    4.2176    3.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    2.2003    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.5058    0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6186   -0.5400    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -1.5181    1.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6976   -2.9413    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -1.3744    2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -1.6204    1.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0083   -2.8974    0.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -1.6041    2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -1.8555    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -0.7984    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -1.0086   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858   -1.0233    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759    0.1802    0.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6956    0.5264    1.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    1.3582    0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9110    1.0521   -0.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2839   -1.7116   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -2.5303   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0182   -6.5439   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7839   -6.1476   -0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993   -7.7292   -1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4464   -4.4142    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -5.5721    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248    1.7625   -3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    2.0036   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2800    0.4690   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    3.2412   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2824    2.5904   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    2.6769   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    0.1368   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0827   -3.6435    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9935   -5.4121   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -6.3687   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117   -8.5958   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -6.1624    2.0073 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
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 20 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 47  1  0
 45 46  2  0
 43 48  1  0
 48 50  1  0
 48 49  2  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  6
 11 65  1  0
 11 66  1  0
 12 67  1  6
 13 68  1  0
 13 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  1
 21 73  1  0
 21 74  1  0
 22 75  1  1
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  6
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  1
 33 94  1  0
 34 95  1  1
 35 96  1  0
 36 97  1  1
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 42103  1  0
 42104  1  0
 43105  1  1
 44106  1  0
 44107  1  0
 47108  1  0
 50109  1  0
M  END


  Mrv0541 05061306392D          

 50 49  0  0  0  0            999 V2000
    3.9552    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 27  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 26  1  0  0  0  0
 49 29  1  0  0  0  0
 50 30  1  0  0  0  0
 50 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCC(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)

> <INCHI_KEY>
IYHQYIAATKLXJR-UHFFFAOYSA-N

> <FORMULA>
C34H59NO15

> <MOLECULAR_WEIGHT>
721.83

> <EXACT_MASS>
721.388470223

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
75.58157614651603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.2825362137953783

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7459231383342804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1587784527950684

> <JCHEM_PKA_STRONGEST_BASIC>
9.4529805305922

> <JCHEM_POLAR_SURFACE_AREA>
288.51

> <JCHEM_REFRACTIVITY>
175.44130000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.383   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.049   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.715   5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.720   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.049   5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.716   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.718   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.384   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.052   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.382   5.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.051   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.385   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.383   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.953   1.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.715   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.048   4.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.386   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.619   0.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.717   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.719   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.286   0.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.048   0.357   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.053   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.619  -1.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.286   4.977   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      19.386   1.127   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       8.717   1.127   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.719   1.127   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.286  -1.183   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.620   1.127   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.287   2.667   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.954   4.977   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.048  -1.183   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.619   4.977   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.053   4.977   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.715  -1.953   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.953  -1.953   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.620   5.747   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.953   5.747   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.382   1.127   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    1    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10    6   20                                                       
CONECT   11    8   24                                                       
CONECT   12    9   25                                                       
CONECT   13   19   24                                                       
CONECT   14   19   26                                                       
CONECT   15   22   27                                                       
CONECT   16   23   28                                                       
CONECT   17   22   29                                                       
CONECT   18   23   30                                                       
CONECT   19    2   13   14                                                  
CONECT   20    3   10   32                                                  
CONECT   21    4   31   35                                                  
CONECT   22   15   17   33                                                  
CONECT   23   16   18   34                                                  
CONECT   24   11   13   36                                                  
CONECT   25   12   31   37                                                  
CONECT   26   14   32   49                                                  
CONECT   27   15   38   39                                                  
CONECT   28   16   40   41                                                  
CONECT   29   17   42   49                                                  
CONECT   30   18   43   50                                                  
CONECT   31   21   25   44                                                  
CONECT   32   20   26   50                                                  
CONECT   33   22   45   46                                                  
CONECT   34   23   47   48                                                  
CONECT   35   21                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   27                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   33                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   34                                                            
CONECT   49   26   29                                                       
CONECT   50   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	Generator

Chemical Formula

C₃₄H₅₉NO₁₅

Average Mass

721.8300 Da

Monoisotopic Mass

721.38847 Da

IUPAC Name

2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCC(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)

InChI Key

IYHQYIAATKLXJR-UHFFFAOYSA-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
1,3-aminoalcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid
Polyol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Alcohol
Organic oxygen 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	-0.74	ALOGPS
logP	-0.28	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.51 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	175.44 m³·mol⁻¹	ChemAxon
Polarizability	75.58 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

HMDB0032719

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010680

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85270794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid (NP0231444)

MOL for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D MOL for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D SDF for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D-SDF for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

PDB for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D PDB for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

SMILES for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

INCHI for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

Structure for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D Structure for NP0231444 (2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)