NP-MRD: Showing NP-Card for 2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid (NP0283864)

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Record Information

Version

2.0

Created at

2022-09-09 11:18:35 UTC

Updated at

2022-09-09 11:18:35 UTC

NP-MRD ID

NP0283864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid

Description

2-({2-[(2-{[4-Amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(N,3-dihydroxybutanamido)pentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid is found in Cupriavidus necator. Based on a literature review very few articles have been published on 2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(N,3-dihydroxybutanamido)pentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213182D          

 56 55  0  0  0  0            999 V2000
   18.0810   14.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865   13.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6939   13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0994   13.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3068   13.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   13.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196   13.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3252   12.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5325   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9381   12.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362   11.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   12.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510   11.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491   11.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1546   10.6072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528    9.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399   10.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5325    9.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    8.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    9.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    8.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5694    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    7.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    7.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731    6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786    6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    5.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    6.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    5.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    6.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    5.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    4.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786    9.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    9.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    8.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    7.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    8.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583   12.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602   13.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620   10.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712   11.8657    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 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
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

113112  0  0  0  0  0  0  0  0999 V2000
  -14.8518   -0.8861   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4906   -0.9366   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6710   -1.9851   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5102   -1.7003    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8184   -0.3676    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4482   -0.3745   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7670    0.9363    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3950    1.0154   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5181   -0.0702   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -0.0321   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -0.1188   -2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.0543   -0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    0.1540    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0196   -1.0615    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -2.2837    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -1.0855    0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -0.0504   -0.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0174    0.1219   -1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    1.2766   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    2.4651   -1.5591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.2987   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.4021   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.5343    0.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    0.4007    1.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3026    1.5553    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    2.6354    1.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.7696   -0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.8409   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -0.0177   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -0.8476    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.0013   -1.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -0.8276   -1.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8391   -0.1023   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    1.2100   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874    1.0220   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928    0.1917   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118   -1.1475   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8973    0.7515   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0386    2.0089   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071   -0.0843    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   -0.2361    1.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5896   -0.8845    2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7782   -1.0617    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488   -2.0322   -2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627   -2.9908   -2.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453   -2.1119   -3.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -0.1457    2.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0801   -1.4602    2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    0.6474    3.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    0.0857    4.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    1.9234    3.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    0.6549    1.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7647    0.7169    2.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    1.9941    1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    2.9322    2.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867    2.2619    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6143   -1.1025   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0246   -1.6688   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0972    0.1268   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9546    0.0353   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5901   -1.2661   -3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6501   -2.0956   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2203   -2.9593   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9135   -2.5307    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4672   -1.7025    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7005   -0.2232    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4009    0.4639   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8444   -1.2344    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5299   -0.4882   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4171    1.7870   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5843    0.9759    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4617    1.0421   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9820    2.0267   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -0.0059    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9342   -1.0475   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647   -1.0275   -2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    0.9546   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.4663    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    0.9047    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.7714   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.3834   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0646    1.4434   -3.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6858    3.2549   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -2.3360   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -0.4766    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    2.9505    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    1.3959   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    0.2293   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -0.4476    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473   -1.1291   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850    0.1216   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388   -0.7552   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9910    1.6579   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2498    1.9006   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5841    2.0006    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    0.4697    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9431   -1.4102    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8933    0.2741   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8338   -1.1031   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889    0.7448    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6725   -0.2832    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3685   -1.8795    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026   -1.0837    3.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0733   -1.2199    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -2.9184   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -0.2237    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -2.0489    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.6191    3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -0.0885    2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.1566    3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003    3.0980    0.8804 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  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 52  1  0
 52 53  1  0
 52 54  1  0
 54 56  1  0
 54 55  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 47  1  0
 47 48  1  0
 47 49  1  0
 49 51  1  0
 49 50  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 32 44  1  0
 44 46  1  0
 44 45  2  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  6 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  8 73  1  0
  9 74  1  0
  9 75  1  0
 11 76  1  0
 13 77  1  6
 52111  1  1
 53112  1  0
 56113  1  0
 15 78  1  0
 17 79  1  1
 18 80  1  0
 18 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  0
 20 85  1  0
 22 86  1  0
 24 87  1  6
 47108  1  1
 48109  1  0
 51110  1  0
 26 88  1  0
 28 89  1  0
 28 90  1  0
 30 91  1  0
 32 92  1  1
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 37 99  1  0
 40100  1  0
 40101  1  0
 41102  1  1
 42103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 46107  1  0
M  END


  Mrv1652309092213182D          

 56 55  0  0  0  0            999 V2000
   18.0810   14.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865   13.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6939   13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0994   13.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3068   13.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   13.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196   13.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3252   12.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5325   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9381   12.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362   11.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   12.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510   11.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491   11.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1546   10.6072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528    9.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399   10.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5325    9.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    8.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    9.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    8.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5694    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    7.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    7.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731    6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786    6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    5.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    6.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    5.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    6.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    5.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    4.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786    9.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    9.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    8.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    7.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    8.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583   12.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602   13.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620   10.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712   11.8657    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 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
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(O)=NC(C(O)C(O)=O)C(O)=NC(CCN)C(O)=NC(C(O)C(O)=O)C(O)=NCC(O)=NC(CCCN(O)C(=O)CC(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H57N7O16/c1-3-4-5-6-7-8-9-12-21(42)38-25(27(46)33(54)55)30(49)37-19(13-14-34)28(47)39-24(26(45)32(52)53)29(48)35-17-22(43)36-20(31(50)51)11-10-15-40(56)23(44)16-18(2)41/h18-20,24-27,41,45-46,56H,3-17,34H2,1-2H3,(H,35,48)(H,36,43)(H,37,49)(H,38,42)(H,39,47)(H,50,51)(H,52,53)(H,54,55)

> <INCHI_KEY>
NKYSSGMAMSGPMC-UHFFFAOYSA-N

> <FORMULA>
C33H57N7O16

> <MOLECULAR_WEIGHT>
807.852

> <EXACT_MASS>
807.386178783

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.45023404381163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(N,3-dihydroxybutanamido)pentanoic acid

> <JCHEM_LOGP>
-2.941971130536218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7454120687311283

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.315164660715364

> <JCHEM_PKA_STRONGEST_BASIC>
10.191027654448217

> <JCHEM_POLAR_SURFACE_AREA>
402.1

> <JCHEM_REFRACTIVITY>
191.63300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(N,3-dihydroxybutanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      33.751  26.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.641  25.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.162  25.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.052  24.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.573  25.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.463  24.285   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.983  24.712   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.874  23.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.394  24.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.284  23.004   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.654  21.509   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      20.805  23.431   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      19.695  22.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.065  20.868   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.545  20.441   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      18.955  19.800   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      19.325  18.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.805  17.878   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.914  18.946   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      23.394  18.519   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      18.216  17.237   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.585  15.743   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      16.736  17.665   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      15.626  16.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.996  15.102   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.476  14.675   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      14.886  14.034   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      15.256  12.539   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.147  11.471   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.517   9.976   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      12.667  11.898   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.557  10.831   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.078  11.258   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.968  10.190   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.489  10.617   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.379   9.549   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       6.749   8.054   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.899   9.976   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.529  11.471   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.790   8.909   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310   9.336   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.200   8.268   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.940  10.831   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.927   9.336   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.407   8.909   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.818   8.268   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.147  17.024   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.777  18.519   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.037  15.956   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.407  14.461   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      11.557  16.383   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.216  22.790   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      17.846  24.285   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.106  21.722   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      17.476  20.227   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.626  22.149   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   52                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   47                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   32   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   24   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   13   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

View in JSmol

Synonyms

Value	Source
2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(N,3-dihydroxybutanamido)pentanoate	Generator

Chemical Formula

C₃₃H₅₇N₇O₁₆

Average Mass

807.8520 Da

Monoisotopic Mass

807.38618 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(O)=NC(C(O)C(O)=O)C(O)=NC(CCN)C(O)=NC(C(O)C(O)=O)C(O)=NCC(O)=NC(CCCN(O)C(=O)CC(C)O)C(O)=O

InChI Identifier

InChI=1S/C33H57N7O16/c1-3-4-5-6-7-8-9-12-21(42)38-25(27(46)33(54)55)30(49)37-19(13-14-34)28(47)39-24(26(45)32(52)53)29(48)35-17-22(43)36-20(31(50)51)11-10-15-40(56)23(44)16-18(2)41/h18-20,24-27,41,45-46,56H,3-17,34H2,1-2H3,(H,35,48)(H,36,43)(H,37,49)(H,38,42)(H,39,47)(H,50,51)(H,52,53)(H,54,55)

InChI Key

NKYSSGMAMSGPMC-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
Cupriavidus necator	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Alpha-hydroxy acid
Fatty amide
Hydroxy acid
Monosaccharide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Amino acid
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Carboxylic acid
Alcohol
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Amine
Organooxygen compound
Primary amine
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
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

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

162994964

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-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid (NP0283864)

MOL for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

3D MOL for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

3D SDF for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

3D-SDF for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

PDB for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

3D PDB for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

SMILES for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

INCHI for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

Structure for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)

3D Structure for NP0283864 (2-({2-[(2-{[4-amino-2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene}amino)-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-5-(n,3-dihydroxybutanamido)pentanoic acid)