NP-MRD: Showing NP-Card for (2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid (NP0254320)

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Record Information

Version

2.0

Created at

2022-09-07 18:27:03 UTC

Updated at

2022-09-07 18:27:03 UTC

NP-MRD ID

NP0254320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid

Description

(2R)-2-(sulfooxy)-3-[(3S,6S,13S,14R)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid is found in Thermobifida alba. Based on a literature review very few articles have been published on (2R)-2-(sulfooxy)-3-[(3S,6S,13S,14R)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220272D          

 52 52  0  0  1  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3789    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  4  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
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   -5.6203    3.7807   -2.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169    3.7322   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8074   -2.3448   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1393   -1.3751    0.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8972   -1.3071    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1302   -2.3890    2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6420   -2.8193    3.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -2.9156    1.8924 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7957   -3.0151    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -0.8362    1.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9606   -0.6449    3.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -0.1646    0.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0592    0.1564    0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4568    0.6672    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1511   -0.9883    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2792    0.4883   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4925    0.6503   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    2.1167   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0224    2.4454   -2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519    1.6555   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7916   -0.2294   -2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6349   -0.3704    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6946   -0.9321    4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6106    0.7748    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1640    0.3201   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2992    0.0224   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451    2.3666   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9885    2.7314   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8032    2.3264   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2724    3.5238   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3601    1.6654   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1168    0.5931   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1760    2.0292   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3991    5.6915    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0
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 35 88  1  0
 34 85  1  0
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 31 83  1  0
 27 79  1  6
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 26 77  1  0
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  7 58  1  6
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  2  1  1  0
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 18 67  1  0
 18 68  1  0
 21 69  1  0
 22 70  1  1
 23 71  1  0
 23 72  1  0
 23 73  1  0
M  END


  Mrv1652309072220272D          

 52 52  0  0  1  0            999 V2000
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   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3789    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  4  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@H](C)C\C=C(/C)\C=C\C(=O)[C@H](C)CC[C@H]1OC(=O)[C@H](C[C@@H](OS(O)(=O)=O)C(O)=N)N=C(O)[C@@H](C)CN=C(O)C(=C)N=C(O)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22-,24+,25-,26-,28-,30+,31+/m0/s1

> <INCHI_KEY>
XLDIAUNLPWGNHO-NVIXTTCFSA-N

> <FORMULA>
C36H58N4O11S

> <MOLECULAR_WEIGHT>
754.94

> <EXACT_MASS>
754.382279878

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.48876869210265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(sulfooxy)-3-[(3S,6S,13S,14R)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid

> <JCHEM_LOGP>
-1.849704023631994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-3.24032359766401

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.006792763285568

> <JCHEM_PKA_STRONGEST_BASIC>
15.000531103083583

> <JCHEM_POLAR_SURFACE_AREA>
248.81999999999996

> <JCHEM_REFRACTIVITY>
207.98770000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(sulfooxy)-3-[(3S,6S,13S,14R)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.001  14.630   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  16.940   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.707  10.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.626   9.373   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0      -1.334   5.390   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.874   5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.206   5.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -5.335  10.780   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   33   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    2   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-(Sulfooxy)-3-[(3S,6S,13S,14R)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidate	Generator
(2R)-2-(Sulphooxy)-3-[(3S,6S,13S,14R)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidate	Generator
(2R)-2-(Sulphooxy)-3-[(3S,6S,13S,14R)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid	Generator

Chemical Formula

C₃₆H₅₈N₄O₁₁S

Average Mass

754.9400 Da

Monoisotopic Mass

754.38228 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H](C)C\C=C(/C)\C=C\C(=O)[C@H](C)CC[C@H]1OC(=O)[C@H](C[C@@H](OS(O)(=O)=O)C(O)=N)N=C(O)[C@@H](C)CN=C(O)C(=C)N=C(O)[C@H]1C

InChI Identifier

InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22-,24+,25-,26-,28-,30+,31+/m0/s1

InChI Key

XLDIAUNLPWGNHO-NVIXTTCFSA-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
Thermobifida alba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-amino acid ester
Alpha-amino acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Acryloyl-group
Enone
Organic sulfuric acid or derivatives
Cyclic carboximidic acid
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Lactone
Azacycle
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organooxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen 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	-1.8	ChemAxon
pKa (Strongest Acidic)	-4	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	248.82 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	207.99 m³·mol⁻¹	ChemAxon
Polarizability	79.49 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

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

162972113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid (NP0254320)

MOL for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

3D MOL for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

3D SDF for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

3D-SDF for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

PDB for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

3D PDB for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

SMILES for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

INCHI for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

Structure for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)

3D Structure for NP0254320 ((2r)-2-(sulfooxy)-3-[(3s,6s,13s,14r)-5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(3r,5e,7e,10s)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl]propanimidic acid)