NP-MRD: Showing NP-Card for 3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid (NP0284020)

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Record Information

Version

2.0

Created at

2022-09-09 11:32:16 UTC

Updated at

2022-09-09 11:32:16 UTC

NP-MRD ID

NP0284020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid

Description

3-({Hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. 3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid is found in Pseudomonas acidophila. Based on a literature review very few articles have been published on 3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213322D          

 34 35  0  0  0  0            999 V2000
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.6380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -4.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -3.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    0.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    3.1152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    3.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    2.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    2.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    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
  2  4  2  0  0  0  0
  4  5  1  4  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 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  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
   -3.8067   -0.4539    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    0.4922    2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.5592    3.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    1.2204    1.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    1.4533    0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2428    0.4007   -0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1024    0.5865   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.4826    0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8357   -0.9859   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.4858    1.0874 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1171   -1.2169    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.1022    0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -2.1522    0.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -2.0350    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -0.7572    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -0.4951   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -1.2699   -1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    0.6567   -1.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.7676    2.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -0.0036    1.9410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4063    1.4961    1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    1.9235    3.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.5795   -1.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    0.3800   -2.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8045   -1.1031   -2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -1.8780   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    1.0418   -1.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6716    0.0976   -1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0407    0.4351   -2.4586 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.6758    1.7400   -1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0488   -0.6387   -2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    0.4520   -4.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    1.7798   -0.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4731    3.1824   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.0091    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340   -1.3827    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -0.6815    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -0.3309    4.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    2.3956    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -0.5912   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -1.2846    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.1407   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -1.8080   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -2.5845    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    0.7541    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774   -2.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   -2.1731    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684   -0.8679   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    0.0663    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.0620   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -0.1257    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -0.1322    2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    2.0724    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    1.6205    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    1.2678    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.8011   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -1.1926   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -1.4960   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.7004   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    1.8002   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1693    1.5710    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    3.5281   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5 33  1  0
 33 34  1  0
 33 27  1  0
 27 28  1  0
 28 29  1  0
 29 32  1  0
 29 30  2  0
 29 31  2  0
 27 24  1  0
 24 25  1  0
 25 26  1  0
 24 23  1  0
 23  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
  6  5  1  0
 20  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  5 39  1  1
 33 62  1  1
 34 63  1  0
 27 60  1  6
 32 61  1  0
 24 56  1  6
 25 57  1  0
 25 58  1  0
 26 59  1  0
  6 40  1  6
  8 41  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  1
 19 51  1  0
 20 52  1  1
 21 53  1  0
 21 54  1  0
 22 55  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
M  END


  Mrv1652309092213322D          

 34 35  0  0  0  0            999 V2000
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.6380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -4.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -3.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    0.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    3.1152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    3.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    2.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    2.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    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
  2  4  2  0  0  0  0
  4  5  1  4  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
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 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 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  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC1C(O)C(OS(O)(=O)=O)C(CO)OC1OC1CC(NC1CO)C(O)=NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H29N3O13S/c1-7(23)19-13-14(26)15(33-34(28,29)30)11(6-22)32-17(13)31-10-4-8(20-9(10)5-21)16(27)18-3-2-12(24)25/h8-11,13-15,17,20-22,26H,2-6H2,1H3,(H,18,27)(H,19,23)(H,24,25)(H,28,29,30)

> <INCHI_KEY>
HBAYCVZGIIURMR-UHFFFAOYSA-N

> <FORMULA>
C17H29N3O13S

> <MOLECULAR_WEIGHT>
515.49

> <EXACT_MASS>
515.14210918

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.848271154665596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid

> <JCHEM_LOGP>
-5.378765009753079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.2202648110666416

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8055387059218377

> <JCHEM_PKA_STRONGEST_BASIC>
8.623287896751723

> <JCHEM_POLAR_SURFACE_AREA>
257.26

> <JCHEM_REFRACTIVITY>
107.39739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic 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      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.136   8.895   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.802   6.585   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.136   5.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.136   4.275   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.802   3.505   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.802   1.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.556   1.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.032  -0.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.127  -1.651   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.595  -1.490   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.753  -3.058   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.848  -4.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.474  -5.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.569  -6.956   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.195  -8.363   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.037  -6.795   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -4.572  -0.405   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.048   1.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.512   1.536   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.657   0.505   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.469   3.505   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.803   4.275   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.137   3.505   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.137   1.965   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.803   5.815   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.137   6.585   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0     -10.470   5.815   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0     -11.240   7.149   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.700   4.481   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.804   5.045   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.469   6.585   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.469   8.125   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   10   20                                                       
CONECT   20   19    8   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27    5   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoate	Generator
3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulphooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoate	Generator
3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulphooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid	Generator

Chemical Formula

C₁₇H₂₉N₃O₁₃S

Average Mass

515.4900 Da

Monoisotopic Mass

515.14211 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(O)C(OS(O)(=O)=O)C(CO)OC1OC1CC(NC1CO)C(O)=NCCC(O)=O

InChI Identifier

InChI=1S/C17H29N3O13S/c1-7(23)19-13-14(26)15(33-34(28,29)30)11(6-22)32-17(13)31-10-4-8(20-9(10)5-21)16(27)18-3-2-12(24)25/h8-11,13-15,17,20-22,26H,2-6H2,1H3,(H,18,27)(H,19,23)(H,24,25)(H,28,29,30)

InChI Key

HBAYCVZGIIURMR-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
Paraburkholderia acidicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid glycopeptides

Alternative Parents

Substituents

Hybrid glycopeptide
N-acyl-alpha-hexosamine
Proline or derivatives
Alpha-amino acid amide
Hexose monosaccharide
Beta amino acid or derivatives
Glycosyl compound
O-glycosyl compound
Alpha-amino acid or derivatives
Monosaccharide sulfate
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Pyrrolidine
Acetamide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
1,2-aminoalcohol
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Carboxylic acid
Organic oxygen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Amine
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
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

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

13388133

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid (NP0284020)

MOL for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

3D MOL for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

3D SDF for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

3D-SDF for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

PDB for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

3D PDB for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

SMILES for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

INCHI for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

Structure for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)

3D Structure for NP0284020 (3-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)propanoic acid)