NP-MRD: Showing NP-Card for 4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid (NP0316752)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 16:09:26 UTC

Updated at

2022-09-11 16:09:26 UTC

NP-MRD ID

NP0316752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid

Description

4-{[6-Amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid is found in Photorhabdus luminescens. Based on a literature review very few articles have been published on 4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218092D          

 38 37  0  0  0  0            999 V2000
    1.0461    1.4289    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
    2.4750    1.4289    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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   -3.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7644    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.0789    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  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

 86 85  0  0  0  0  0  0  0  0999 V2000
   10.8489    0.7094    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    0.1877   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8270    0.8979   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    0.9482   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749    1.6495   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    1.6882   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    0.2673   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.4388    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.8639    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -0.5904    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -0.3677   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -0.6992    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -1.3268    1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.4753   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -0.3192   -0.9296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3287   -1.0239   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -2.3822    0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.3145    0.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.8402    1.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0677   -1.8401    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -2.4889    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -3.4669    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604   -2.8396   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437   -3.9237   -1.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    0.3572    1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    1.3704    2.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250    0.4312    1.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    1.5912    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1030    1.1436    2.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8249    2.1267    0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8999    2.4695   -0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618    1.2133   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053    1.7914   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5006    1.2779   -1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    2.9574   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.0297   -1.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1691    0.8199   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    1.9519   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0869    0.0630    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7592    0.5207    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6111    1.7777    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044   -0.9043   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    0.0625   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1840    1.9836   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466    0.5041   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    1.3917   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0401   -0.1307   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835    2.7008   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121    1.1266    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0713    2.1580   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    2.2495   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685   -0.2446   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.3584   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -0.6363    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -1.3010    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -1.2908    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.2205   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.2259    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -0.9947   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -2.7827   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -1.2301    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.3087   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -2.6427    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981   -1.8090    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -3.1105    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -4.1784    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731   -3.9672    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750   -2.3868   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422   -2.1124   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6359   -4.4805   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -4.5057   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    1.7161    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    2.3769    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    0.6655    3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8103    0.3807    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6238    2.0079    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295    3.0844    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138    1.6727   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4492    0.2424   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6749    0.9812    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5118    3.8260   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.4262   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    1.6877   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -0.1383   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.8771   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    2.6416   -0.5550 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 35  1  0
 33 34  2  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 15 59  1  6
 36 82  1  6
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 17 60  1  0
 19 61  1  1
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  1
 31 78  1  0
 32 79  1  0
 32 80  1  0
 35 81  1  0
M  END


  Mrv1652309112218092D          

 38 37  0  0  0  0            999 V2000
    1.0461    1.4289    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
    2.4750    1.4289    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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   -3.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7644    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.0789    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  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC=CC=CC(O)=NC(C(C)O)C(O)=NC(CCCCN)C(O)=NC(C)C(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H48N4O7/c1-4-5-6-7-8-9-10-11-12-16-23(34)31-25(20(3)32)27(38)30-21(15-13-14-17-28)26(37)29-19(2)22(33)18-24(35)36/h10-12,16,19-22,25,32-33H,4-9,13-15,17-18,28H2,1-3H3,(H,29,37)(H,30,38)(H,31,34)(H,35,36)

> <INCHI_KEY>
JRFQUOXEKACVEL-UHFFFAOYSA-N

> <FORMULA>
C27H48N4O7

> <MOLECULAR_WEIGHT>
540.702

> <EXACT_MASS>
540.352299902

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.22593207193382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid

> <JCHEM_LOGP>
0.7082350691411402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.038937622754715

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5908293273395415

> <JCHEM_PKA_STRONGEST_BASIC>
10.205551902750987

> <JCHEM_POLAR_SURFACE_AREA>
201.54999999999998

> <JCHEM_REFRACTIVITY>
148.20830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.623   4.977   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      17.957   2.667   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      19.290   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.624   2.667   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.958   3.437   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      20.624   1.127   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      21.958   0.357   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.958  -1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.292  -1.953   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.292  -3.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.625  -4.263   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      24.625  -5.803   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      23.292   1.127   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.292   2.667   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      24.625   0.357   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      25.959   1.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.959   2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.293   0.357   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      27.293  -1.183   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      28.626   1.127   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.960   0.357   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.294   1.127   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      29.960  -1.183   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.290   4.977   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.624   5.747   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.957   5.747   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

View in JSmol

Synonyms

Value	Source
4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoate	Generator

Chemical Formula

C₂₇H₄₈N₄O₇

Average Mass

540.7020 Da

Monoisotopic Mass

540.35230 Da

IUPAC Name

4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid

Traditional Name

4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC=CC=CC(O)=NC(C(C)O)C(O)=NC(CCCCN)C(O)=NC(C)C(O)CC(O)=O

InChI Identifier

InChI=1S/C27H48N4O7/c1-4-5-6-7-8-9-10-11-12-16-23(34)31-25(20(3)32)27(38)30-21(15-13-14-17-28)26(37)29-19(2)22(33)18-24(35)36/h10-12,16,19-22,25,32-33H,4-9,13-15,17-18,28H2,1-3H3,(H,29,37)(H,30,38)(H,31,34)(H,35,36)

InChI Key

JRFQUOXEKACVEL-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

Species Name	Source	Reference
Photorhabdus luminescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Gamma amino acid or derivatives
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Short-chain hydroxy acid
Fatty acyl
Hydroxy acid
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Amine
Alcohol
Carbonyl group
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
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	0.71	ChemAxon
pKa (Strongest Acidic)	-0.59	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	201.55 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	148.21 m³·mol⁻¹	ChemAxon
Polarizability	61.23 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

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

78070891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid (NP0316752)

MOL for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

3D MOL for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

3D SDF for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

3D-SDF for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

PDB for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

3D PDB for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

SMILES for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

INCHI for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

Structure for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)

3D Structure for NP0316752 (4-{[6-amino-2-({1,3-dihydroxy-2-[(1-hydroxydodeca-2,4-dien-1-ylidene)amino]butylidene}amino)-1-hydroxyhexylidene]amino}-3-hydroxypentanoic acid)