NP-MRD: Showing NP-Card for Erythrochelin (NP0009032)

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Record Information

Version

1.0

Created at

2020-12-09 06:29:53 UTC

Updated at

2021-07-15 17:02:07 UTC

NP-MRD ID

NP0009032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythrochelin

Provided By

NPAtlas

Description

Erythrochelin belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Erythrochelin is found in Saccharopolyspora erythraea. It was first documented in 2010 (PMID: 20189106). Based on a literature review very few articles have been published on Erythrochelin (PMID: 29199259) (PMID: 21650455) (PMID: 20050920).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 83 83  0  0  0  0            999 V2000
    5.2378   -1.3245   -3.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.2309   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    0.9349   -3.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -0.5043   -1.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.5213   -0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120    0.3592    0.5703 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3666    0.3269    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7524    1.6002   -0.5377 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1512    1.6001   -0.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.1196    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    1.0984   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    0.5164   -3.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081    1.1634   -2.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.6827   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.5809   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    0.9371    1.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    1.1165    1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163    2.3172    2.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5545    2.4905    3.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1319   -0.6350    2.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0119    3.0779    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7581    0.9772    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.3370    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -1.9103    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7931   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.7218   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -0.8600   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.0316   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6533   -2.5334    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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M  END

     RDKit          3D

 83 83  0  0  0  0  0  0  0  0999 V2000
    5.2378   -1.3245   -3.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.2309   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    0.9349   -3.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -0.5043   -1.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.5213   -0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120    0.3592    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.3269    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    1.6002   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1512    1.6001   -0.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.1196    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    1.0984   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    0.5164   -3.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081    1.1634   -2.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.6827   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1237   -0.3013    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0044    3.2109    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6738   -2.3592    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    0.9772    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.3370    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -1.9103    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7931   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.7218   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -0.8600   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.0316   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.0515    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -0.5113   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -2.5334    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003   -0.9223    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3657   -3.1049   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535   -2.9734    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1802   -2.0716   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8762   -0.8964   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2533   -0.4119   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1633    1.0919    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8535    1.8666    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2821    2.6389    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -3.1931   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 31 40  1  0
 40 41  1  0
 41 42  2  0
 41 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 16 58  1  0
 17 59  1  6
 18 60  1  0
 18 61  1  0
 19 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 31 72  1  6
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
M  END


  Mrv1652307012120303D          

 83 83  0  0  0  0            999 V2000
    5.2378   -1.3245   -3.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.2309   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    0.9349   -3.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -0.5043   -1.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.5213   -0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120    0.3592    0.5703 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3666    0.3269    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7524    1.6002   -0.5377 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1512    1.6001   -0.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.1196    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    1.0984   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    0.5164   -3.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081    1.1634   -2.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.6827   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.5809   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    0.9371    1.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    1.1165    1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163    2.3172    2.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5545    2.4905    3.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.0908    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -0.6653    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -0.6350    2.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -1.7275    3.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -0.1041    1.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8190   -0.8236    0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7835   -0.3657   -0.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2225   -0.4858   -0.4542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7726    0.1708    0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -0.3954    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237   -0.3013    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -1.1369    0.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0325   -1.7152    1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9585   -2.3856    0.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6002   -1.4428   -0.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4676   -0.4740   -0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7780   -0.9011   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1544    0.7989    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2124    1.6523    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0050    1.2797    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -2.2163   -0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -1.8785   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -2.8089   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -2.0709   -3.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -1.8687   -4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.9320   -4.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.5061   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.5391   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -0.5301    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    1.2482    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416    0.3137    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -0.5923   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    2.4650    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    1.6542   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632    3.0455    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999   -0.2539   -2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0694    1.3062   -3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568    0.1111   -3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.0092    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.2687    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    2.2776    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    3.2109    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    3.0779    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -2.3592    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    0.9772    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.3370    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -1.9103    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7931   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.7218   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -0.8600   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.0316   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.0515    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -0.5113   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -2.5334    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003   -0.9223    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3657   -3.1049   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535   -2.9734    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1802   -2.0716   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8762   -0.8964   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2533   -0.4119   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1633    1.0919    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8535    1.8666    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2821    2.6389    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -3.1931   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 27  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  6  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
 10 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  6  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  6  0  0  0
 28 71  1  0  0  0  0
 31 72  1  6  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 36 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 40 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H41N7O11/c1-14(33)25-17(7-4-10-29(40)15(2)34)21(36)28-20(13-32)24(39)31(42)12-6-9-19-23(38)26-18(22(37)27-19)8-5-11-30(41)16(3)35/h17-20,32,40-42H,4-13H2,1-3H3,(H,25,33)(H,26,38)(H,27,37)(H,28,36)/t17-,18+,19+,20-/m1/s1

> <INCHI_KEY>
OHIZVXAYPZKILQ-FUMNGEBKSA-N

> <FORMULA>
C24H41N7O11

> <MOLECULAR_WEIGHT>
603.63

> <EXACT_MASS>
603.286405168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.41498973185526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-N-[(1R)-2-hydroxy-1-[hydroxy({3-[(2S,5S)-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]ethyl]-5-(N-hydroxyacetamido)pentanamide

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-5.475399388999999

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.358039078225133

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.874268779698341

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709124906

> <JCHEM_POLAR_SURFACE_AREA>
258.25

> <JCHEM_REFRACTIVITY>
142.4921

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-acetamido-N-[(1R)-2-hydroxy-1-[hydroxy({3-[(2S,5S)-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]ethyl]-5-(N-hydroxyacetamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 83  0  0  0  0  0  0  0  0999 V2000
    5.2378   -1.3245   -3.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.2309   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    0.9349   -3.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -0.5043   -1.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.5213   -0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120    0.3592    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.3269    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    1.6002   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1512    1.6001   -0.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.1196    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    1.0984   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    0.5164   -3.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081    1.1634   -2.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.6827   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.5809   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    0.9371    1.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    1.1165    1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163    2.3172    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7835   -0.3657   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -0.4858   -0.4542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7726    0.1708    0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -0.3954    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237   -0.3013    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -1.1369    0.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0325   -1.7152    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9585   -2.3856    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6002   -1.4428   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4676   -0.4740   -0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7780   -0.9011   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1544    0.7989    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2124    1.6523    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0050    1.2797    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -2.2163   -0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -1.8785   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -2.8089   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -2.0709   -3.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -1.8687   -4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.9320   -4.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.5061   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.5391   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -0.5301    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    1.2482    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416    0.3137    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -0.5923   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    2.4650    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    1.6542   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632    3.0455    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999   -0.2539   -2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0694    1.3062   -3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568    0.1111   -3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.0092    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.2687    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    2.2776    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    3.2109    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    3.0779    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -2.3592    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    0.9772    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.3370    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -1.9103    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7931   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.7218   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -0.8600   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.0316   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.0515    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -0.5113   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -2.5334    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003   -0.9223    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3657   -3.1049   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535   -2.9734    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1802   -2.0716   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8762   -0.8964   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2533   -0.4119   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1633    1.0919    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8535    1.8666    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2821    2.6389    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -3.1931   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  2  0
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  4 46  1  0
  5 47  1  6
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 34 78  1  0
 36 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.238  -1.325  -3.958  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.197  -0.231  -2.922  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.357   0.935  -3.371  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.994  -0.504  -1.560  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.955   0.521  -0.560  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.912   0.359   0.570  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.367   0.327   0.173  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.752   1.600  -0.538  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.151   1.600  -0.897  0.00  0.00           N+0
HETATM   10  O   UNK     0      10.003   2.120   0.015  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.669   1.098  -2.126  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.743   0.516  -3.130  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.908   1.163  -2.325  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.544   0.683  -0.081  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.631   0.581  -0.934  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.218   0.937   1.258  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.862   1.117   1.775  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.816   2.317   2.676  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.555   2.490   3.192  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.444  -0.091   2.556  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.289  -0.665   3.309  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.132  -0.635   2.494  0.00  0.00           N+0
HETATM   23  O   UNK     0      -0.123  -1.728   3.285  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.918  -0.104   1.630  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.819  -0.824   0.308  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.784  -0.366  -0.707  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.223  -0.486  -0.454  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.773   0.171   0.676  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.908  -0.395   1.310  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.124  -0.301   2.538  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.882  -1.137   0.435  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.032  -1.715   1.200  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.958  -2.386   0.220  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.600  -1.443  -0.771  0.00  0.00           C+0
HETATM   35  N   UNK     0      -9.468  -0.474  -0.145  0.00  0.00           N+0
HETATM   36  O   UNK     0     -10.778  -0.901  -0.012  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.154   0.799   0.328  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.212   1.652   0.972  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.005   1.280   0.239  0.00  0.00           O+0
HETATM   40  N   UNK     0      -5.043  -2.216  -0.128  0.00  0.00           N+0
HETATM   41  C   UNK     0      -3.741  -1.879  -0.554  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.020  -2.809  -1.030  0.00  0.00           O+0
HETATM   43  H   UNK     0       6.019  -2.071  -3.756  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.271  -1.869  -4.004  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.431  -0.932  -4.971  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.871  -1.506  -1.272  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.186   1.539  -1.015  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.697  -0.530   1.211  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.830   1.248   1.269  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.942   0.314   1.135  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.573  -0.592  -0.385  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.526   2.465   0.117  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.185   1.654  -1.487  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.763   3.046   0.279  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.100  -0.254  -2.686  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.069   1.306  -3.562  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.357   0.111  -3.977  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.971   1.009   1.968  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.188   1.269   0.922  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.600   2.278   3.466  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.004   3.211   2.006  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.012   3.078   2.620  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.674  -2.359   2.728  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.758   0.977   1.530  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.865  -0.337   2.163  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.031  -1.910   0.545  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.216  -0.793  -0.052  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.568   0.722  -0.930  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.578  -0.860  -1.705  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.732   0.032  -1.353  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.364   1.052   1.038  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.146  -0.511  -0.395  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.653  -2.533   1.860  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.500  -0.922   1.793  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.366  -3.105  -0.376  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.754  -2.973   0.733  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.180  -2.072  -1.508  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.876  -0.896  -1.379  0.00  0.00           H+0
HETATM   79  H   UNK     0     -11.253  -0.412  -0.750  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.163   1.092   0.959  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.854   1.867   2.014  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.282   2.639   0.464  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.385  -3.193  -0.210  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   46                                                  
CONECT    5    4    6   14   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10   11                                                  
CONECT   10    9   54                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   55   56   57                                             
CONECT   13   11                                                            
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   58                                                  
CONECT   17   16   18   20   59                                             
CONECT   18   17   19   60   61                                             
CONECT   19   18   62                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   63                                                       
CONECT   24   22   25   64   65                                             
CONECT   25   24   26   66   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   41   70                                             
CONECT   28   27   29   71                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   40   72                                             
CONECT   32   31   33   73   74                                             
CONECT   33   32   34   75   76                                             
CONECT   34   33   35   77   78                                             
CONECT   35   34   36   37                                                  
CONECT   36   35   79                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   80   81   82                                             
CONECT   39   37                                                            
CONECT   40   31   41   83                                                  
CONECT   41   40   42   27                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   40                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  166    0
END

RDKit          3D

83 83  0  0  0  0  0  0  0  0999 V2000
    5.2378   -1.3245   -3.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6689    1.0984   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
alpha-N-Acetyl-delta-N-acetyl-delta-N-hydroxyornithine-serine-delta-N-hydroxyornithine-delta-N-acetyl-delta-N-hydroxyornithine	MeSH
(2R)-N-[(1R)-1-({3-[(2S,5S)-3,6-dihydroxy-5-[3-(N-hydroxyacetamido)propyl]-2,5-dihydropyrazin-2-yl]propyl}(hydroxy)carbamoyl)-2-hydroxyethyl]-5-(N-hydroxyacetamido)-2-[(1-hydroxyethylidene)amino]pentanimidate	Generator

Chemical Formula

C₂₄H₄₁N₇O₁₁

Average Mass

603.6300 Da

Monoisotopic Mass

603.28641 Da

IUPAC Name

(2R)-2-acetamido-N-[(1R)-2-hydroxy-1-[hydroxy({3-[(2S,5S)-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]ethyl]-5-(N-hydroxyacetamido)pentanamide

Traditional Name

(2R)-2-acetamido-N-[(1R)-2-hydroxy-1-[hydroxy({3-[(2S,5S)-5-[3-(N-hydroxyacetamido)propyl]-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]ethyl]-5-(N-hydroxyacetamido)pentanamide

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O

InChI Identifier

InChI=1S/C24H41N7O11/c1-14(33)25-17(7-4-10-29(40)15(2)34)21(36)28-20(13-32)24(39)31(42)12-6-9-19-23(38)26-18(22(37)27-19)8-5-11-30(41)16(3)35/h17-20,32,40-42H,4-13H2,1-3H3,(H,25,33)(H,26,38)(H,27,37)(H,28,36)/t17-,18+,19+,20-/m1/s1

InChI Key

OHIZVXAYPZKILQ-FUMNGEBKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saccharopolyspora erythraea	NPAtlas	20189106

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Dioxopiperazine
2,5-dioxopiperazine
1,4-diazinane
Fatty amide
N-acyl-amine
Piperazine
Fatty acyl
Acetohydroxamic acid
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Hydroxamic acid
Lactam
Organoheterocyclic compound
Azacycle
Primary alcohol
Organic nitrogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.98	ALOGPS
logP	-5.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	258.25 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	142.49 m³·mol⁻¹	ChemAxon
Polarizability	60.41 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA009462

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75574216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102171016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lazos O, Tosin M, Slusarczyk AL, Boakes S, Cortes J, Sidebottom PJ, Leadlay PF: Biosynthesis of the putative siderophore erythrochelin requires unprecedented crosstalk between separate nonribosomal peptide gene clusters. Chem Biol. 2010 Feb 26;17(2):160-73. doi: 10.1016/j.chembiol.2010.01.011. [PubMed:20189106 ]
Nakao M: [Development of Novel Functional Molecules Based on the Molecular Structure Characteristics of Diketopiperazines]. Yakugaku Zasshi. 2017;137(12):1505-1516. doi: 10.1248/yakushi.17-00176. [PubMed:29199259 ]
Robbel L, Helmetag V, Knappe TA, Marahiel MA: Consecutive enzymatic modification of ornithine generates the hydroxamate moieties of the siderophore erythrochelin. Biochemistry. 2011 Jul 12;50(27):6073-80. doi: 10.1021/bi200699x. Epub 2011 Jun 15. [PubMed:21650455 ]
Robbel L, Knappe TA, Linne U, Xie X, Marahiel MA: Erythrochelin--a hydroxamate-type siderophore predicted from the genome of Saccharopolyspora erythraea. FEBS J. 2010 Feb;277(3):663-76. doi: 10.1111/j.1742-4658.2009.07512.x. Epub 2009 Dec 29. [PubMed:20050920 ]

Showing NP-Card for Erythrochelin (NP0009032)

MOL for NP0009032 (Erythrochelin)

3D MOL for NP0009032 (Erythrochelin)

3D SDF for NP0009032 (Erythrochelin)

3D-SDF for NP0009032 (Erythrochelin)

PDB for NP0009032 (Erythrochelin)

3D PDB for NP0009032 (Erythrochelin)

SMILES for NP0009032 (Erythrochelin)

INCHI for NP0009032 (Erythrochelin)

Structure for NP0009032 (Erythrochelin)

3D Structure for NP0009032 (Erythrochelin)