NP-MRD: Showing NP-Card for Petrobactin sulfonate (NP0005597)

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Record Information

Version

2.0

Created at

2020-12-09 02:48:30 UTC

Updated at

2021-07-15 16:52:28 UTC

NP-MRD ID

NP0005597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Petrobactin sulfonate

Provided By

NPAtlas

Description

Petrobactin sulfonate is found in Marinobacter hydrocarbonoclasticus. Petrobactin sulfonate was first documented in 2004 (PMID: 15568785). Based on a literature review very few articles have been published on 3-({4-[(3-{[(3,4-dihydroxy-2-sulfophenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-[({3-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-2-hydroxypropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

102103  0  0  0  0            999 V2000
   -0.9179   -0.6927    3.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -1.1040    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.0139    2.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7136   -0.2335    3.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1205   -0.9729    4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.3285    3.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0374    0.2156    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.7499    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    0.0673    2.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    0.4100    2.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7082   -0.3076    0.7645 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6816   -0.1346   -0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5464    1.2391   -0.6562 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.6901    1.7399   -1.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8583    1.1537   -2.6861 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0997    1.7734   -3.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2918    1.5229   -2.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.2025   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1097   -0.7565   -2.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553   -0.1237   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -1.3709   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6860   -1.6706   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514   -0.7490   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933   -1.0694    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619    0.4948    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2028    1.4471    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5246    0.7894   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.1170    3.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.9900    2.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    1.5104    4.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.6607    1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -1.7706    1.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7432   -2.3440   -0.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2547   -2.4829   -0.1504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9770   -1.2246    0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8506   -0.2328   -0.9217 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5086    1.0185   -0.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9726    0.8431   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7213    0.3864   -1.5774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1212    0.2295   -1.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0695   -0.2127   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7530   -0.4967   -3.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4670   -0.3571   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0346   -1.6408   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2789   -1.8681   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0245   -0.8322   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2772   -1.1163   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4617    0.4228   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1634    1.4765   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1766    0.6699   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6867    2.3584   -1.2945 S   0  0  2  0  0  6  0  0  0  0  0  0
  -10.2473    2.4755   -1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0060    3.0698   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5819    3.0540   -2.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5832    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -2.0358    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -0.6601    5.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -1.3982    3.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.1324    4.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -0.4213    3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823    0.4093    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    1.5383    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -1.4603    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585   -0.1695    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -0.6079    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -0.7424   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    1.8167    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    2.8808   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    1.4642   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665    0.0772   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    1.3821   -3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780    1.2850   -4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084    2.8429   -3.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191    2.3511   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -2.0942   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1539   -2.6500   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7974   -0.4022    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8150    2.3645    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841    1.7804   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    1.8484    4.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -1.9864    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -2.4524    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -0.7796    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -3.3462   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.6900   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -3.2482    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -2.8744   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0629   -1.4953    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.7961    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.5365   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    1.7293   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152    1.4662    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065    1.8517   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2453    0.1990    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2921   -0.5951   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    1.0837   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4187    0.4355   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4176   -2.4228   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6583   -2.8935   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9166   -0.4616    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0640    1.3591    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1233    2.8454   -3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
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  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  6  0  0  0
 27 20  1  0  0  0  0
 50 43  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  9 60  1  0  0  0  0
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 47100  1  0  0  0  0
 49101  1  0  0  0  0
 54102  1  0  0  0  0
M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -0.9179   -0.6927    3.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -1.1040    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.0139    2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -0.2335    3.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1205   -0.9729    4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.3285    3.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.2156    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.7499    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    0.0673    2.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    0.4100    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082   -0.3076    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -0.1346   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    1.2391   -0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    1.7399   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.1537   -2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    1.7734   -3.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    1.5229   -2.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.2025   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1097   -0.7565   -2.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553   -0.1237   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -1.3709   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6860   -1.6706   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514   -0.7490   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933   -1.0694    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619    0.4948    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2028    1.4471    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5246    0.7894   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7769   -1.6607    1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -1.7706    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -2.3440   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -2.4829   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -1.2246    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506   -0.2328   -0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    1.0185   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9726    0.8431   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7213    0.3864   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1212    0.2295   -1.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0695   -0.2127   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

102103  0  0  0  0            999 V2000
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 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
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  6  0  0  0
 27 20  1  0  0  0  0
 50 43  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  9 60  1  0  0  0  0
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 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
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 15 70  1  0  0  0  0
 15 71  1  0  0  0  0
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 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
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 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 97  1  0  0  0  0
 44 98  1  0  0  0  0
 45 99  1  0  0  0  0
 47100  1  0  0  0  0
 49101  1  0  0  0  0
 54102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@](O[H])(C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C(O[H])C(O[H])=C1[H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C(O[H])C(O[H])=C1[S](=O)(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H48N6O14S/c40-23-8-6-21(18-25(23)42)30(46)38-16-4-13-35-11-3-15-37-27(44)20-33(50,32(48)49)19-26(43)36-14-2-1-10-34-12-5-17-39-31(47)22-7-9-24(41)28(45)29(22)54(51,52)53/h6-9,18,34-35,40-42,45,50H,1-5,10-17,19-20H2,(H,36,43)(H,37,44)(H,38,46)(H,39,47)(H,48,49)(H,51,52,53)/t33-/m1/s1

> <INCHI_KEY>
KMZRMMARNMSLCX-UHFFFAOYSA-N

> <FORMULA>
C33H48N6O14S

> <MOLECULAR_WEIGHT>
784.84

> <EXACT_MASS>
784.294921424

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.03375292005057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-{[4-({3-[(3,4-dihydroxy-2-sulfophenyl)formamido]propyl}amino)butyl]carbamoyl}-2-({[3-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)propyl]carbamoyl}methyl)-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-9.012460681883221

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4211919857017095

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3730256369471734

> <JCHEM_PKA_STRONGEST_BASIC>
10.493680255407615

> <JCHEM_POLAR_SURFACE_AREA>
333.28000000000003

> <JCHEM_REFRACTIVITY>
193.291

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[4-({3-[(3,4-dihydroxy-2-sulfophenyl)formamido]propyl}amino)butyl]carbamoyl}-2-({[3-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)propyl]carbamoyl}methyl)-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
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   -0.1817   -1.1040    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.0139    2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -0.2335    3.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1205   -0.9729    4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.3285    3.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.2156    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.7499    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    0.0673    2.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    0.4100    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082   -0.3076    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -0.1346   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8583    1.1537   -2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 11 12  1  0
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 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  4 28  1  0
 28 29  2  0
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 51 54  1  6
 27 20  1  0
 50 43  1  0
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  5 57  1  0
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 36 90  1  0
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 39 95  1  0
 39 96  1  0
 40 97  1  0
 44 98  1  0
 45 99  1  0
 47100  1  0
 49101  1  0
 54102  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  O   UNK     0      -0.918  -0.693   3.163  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.182  -1.104   2.224  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.306  -1.014   2.305  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.714  -0.234   3.529  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.121  -0.973   4.617  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.176  -0.329   3.757  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.037   0.216   2.642  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.477   0.750   1.655  0.00  0.00           O+0
HETATM    9  N   UNK     0       5.409   0.067   2.826  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.507   0.410   2.033  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.708  -0.308   0.765  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.682  -0.135  -0.286  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.546   1.239  -0.656  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.690   1.740  -1.329  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.858   1.154  -2.686  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.100   1.773  -3.319  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.292   1.523  -2.568  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.765   0.203  -2.330  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.110  -0.757  -2.804  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.955  -0.124  -1.576  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.561  -1.371  -1.659  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.686  -1.671  -0.912  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.251  -0.749  -0.057  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.393  -1.069   0.696  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.662   0.495   0.037  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.203   1.447   0.886  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.525   0.789  -0.722  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.160   1.117   3.578  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.461   1.990   2.735  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.258   1.510   4.574  0.00  0.00           O+0
HETATM   31  N   UNK     0      -0.777  -1.661   1.078  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.213  -1.771   1.012  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.743  -2.344  -0.259  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.255  -2.483  -0.150  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.977  -1.225   0.112  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.851  -0.233  -0.922  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.509   1.018  -0.512  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.973   0.843  -0.352  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.721   0.386  -1.577  0.00  0.00           C+0
HETATM   40  N   UNK     0      -9.121   0.230  -1.224  0.00  0.00           N+0
HETATM   41  C   UNK     0     -10.069  -0.213  -2.159  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.753  -0.497  -3.340  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.467  -0.357  -1.736  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.035  -1.641  -1.730  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.279  -1.868  -1.214  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.024  -0.832  -0.677  0.00  0.00           C+0
HETATM   47  O   UNK     0     -15.277  -1.116  -0.165  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.462   0.423  -0.690  0.00  0.00           C+0
HETATM   49  O   UNK     0     -14.163   1.476  -0.168  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.177   0.670  -1.222  0.00  0.00           C+0
HETATM   51  S   UNK     0     -11.687   2.358  -1.295  0.00  0.00           S+0
HETATM   52  O   UNK     0     -10.247   2.475  -1.678  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.006   3.070  -0.034  0.00  0.00           O+0
HETATM   54  O   UNK     0     -12.582   3.054  -2.586  0.00  0.00           O+0
HETATM   55  H   UNK     0       1.737  -0.583   1.406  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.708  -2.036   2.443  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.623  -0.660   5.410  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.523  -1.398   3.867  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.478   0.132   4.740  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.657  -0.421   3.801  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.482   0.409   2.649  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.429   1.538   1.831  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.696  -1.460   0.977  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.758  -0.170   0.356  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.731  -0.608   0.033  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.014  -0.742  -1.219  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.364   1.817   0.179  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.661   2.881  -1.388  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.604   1.464  -0.722  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.966   0.077  -2.688  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.979   1.382  -3.339  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.178   1.285  -4.328  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.908   2.843  -3.435  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.819   2.351  -2.195  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.121  -2.094  -2.326  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.154  -2.650  -0.981  0.00  0.00           H+0
HETATM   77  H   UNK     0      14.797  -0.402   1.311  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.815   2.365   0.990  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.084   1.780  -0.622  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.671   1.848   4.357  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.203  -1.986   0.291  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.538  -2.452   1.849  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.703  -0.780   1.151  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.318  -3.346  -0.433  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.457  -1.690  -1.131  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.466  -3.248   0.618  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.584  -2.874  -1.153  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.063  -1.495   0.251  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.705  -0.796   1.120  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.262  -0.537  -1.806  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.326   1.729  -1.352  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.015   1.466   0.365  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.407   1.852  -0.091  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.245   0.199   0.514  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.292  -0.595  -1.903  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.581   1.084  -2.432  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.419   0.436  -0.236  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.418  -2.423  -2.159  0.00  0.00           H+0
HETATM   99  H   UNK     0     -13.658  -2.894  -1.243  0.00  0.00           H+0
HETATM  100  H   UNK     0     -15.917  -0.462   0.252  0.00  0.00           H+0
HETATM  101  H   UNK     0     -15.064   1.359   0.217  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.123   2.845  -3.425  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   55   56                                             
CONECT    4    3    5    6   28                                             
CONECT    5    4   57                                                       
CONECT    6    4    7   58   59                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   60                                                  
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   65   66                                             
CONECT   13   12   14   67                                                  
CONECT   14   13   15   68   69                                             
CONECT   15   14   16   70   71                                             
CONECT   16   15   17   72   73                                             
CONECT   17   16   18   74                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   75                                                  
CONECT   22   21   23   76                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   77                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25   78                                                       
CONECT   27   25   20   79                                                  
CONECT   28    4   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   80                                                       
CONECT   31    2   32   81                                                  
CONECT   32   31   33   82   83                                             
CONECT   33   32   34   84   85                                             
CONECT   34   33   35   86   87                                             
CONECT   35   34   36   88   89                                             
CONECT   36   35   37   90                                                  
CONECT   37   36   38   91   92                                             
CONECT   38   37   39   93   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   41   97                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50                                                  
CONECT   44   43   45   98                                                  
CONECT   45   44   46   99                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  100                                                       
CONECT   48   46   49   50                                                  
CONECT   49   48  101                                                       
CONECT   50   48   51   43                                                  
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51  102                                                       
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   47                                                            
CONECT  101   49                                                            
CONECT  102   54                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  206    0
END

RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -0.9179   -0.6927    3.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -1.1040    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.0139    2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -0.2335    3.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1205   -0.9729    4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.3285    3.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.2156    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.7499    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    0.0673    2.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    0.4100    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082   -0.3076    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -0.1346   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    1.2391   -0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    1.7399   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    1.1537   -2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    1.7734   -3.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    1.5229   -2.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.2025   -2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1097   -0.7565   -2.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553   -0.1237   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611   -1.3709   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6860   -1.6706   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514   -0.7490   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933   -1.0694    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619    0.4948    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2028    1.4471    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5246    0.7894   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    1.1170    3.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.9900    2.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    1.5104    4.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.6607    1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -1.7706    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -2.3440   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -2.4829   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -1.2246    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506   -0.2328   -0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    1.0185   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9726    0.8431   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7213    0.3864   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1212    0.2295   -1.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0695   -0.2127   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7530   -0.4967   -3.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4670   -0.3571   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0346   -1.6408   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2789   -1.8681   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0245   -0.8322   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2772   -1.1163   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4617    0.4228   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1634    1.4765   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1766    0.6699   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6867    2.3584   -1.2945 S   0  0  2  0  0  6  0  0  0  0  0  0
  -10.2473    2.4755   -1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0060    3.0698   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5819    3.0540   -2.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5832    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -2.0358    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -0.6601    5.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -1.3982    3.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.1324    4.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -0.4213    3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823    0.4093    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    1.5383    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -1.4603    0.9771 H   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
3-({4-[(3-{[(3,4-dihydroxy-2-sulfophenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-[({3-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-2-hydroxypropanoate	Generator
3-({4-[(3-{[(3,4-dihydroxy-2-sulphophenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-[({3-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-2-hydroxypropanoate	Generator
3-({4-[(3-{[(3,4-dihydroxy-2-sulphophenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-[({3-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-2-hydroxypropanoic acid	Generator

Chemical Formula

C₃₃H₄₈N₆O₁₄S

Average Mass

784.8400 Da

Monoisotopic Mass

784.29492 Da

IUPAC Name

(2R)-3-{[4-({3-[(3,4-dihydroxy-2-sulfophenyl)formamido]propyl}amino)butyl]carbamoyl}-2-({[3-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)propyl]carbamoyl}methyl)-2-hydroxypropanoic acid

Traditional Name

(2R)-3-{[4-({3-[(3,4-dihydroxy-2-sulfophenyl)formamido]propyl}amino)butyl]carbamoyl}-2-({[3-({3-[(3,4-dihydroxyphenyl)formamido]propyl}amino)propyl]carbamoyl}methyl)-2-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)C1=C(C(O)=C(O)C=C1)S(O)(=O)=O)CC(=O)NCCCNCCCNC(=O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C33H48N6O14S/c40-23-8-6-21(18-25(23)42)30(46)38-16-4-13-35-11-3-15-37-27(44)20-33(50,32(48)49)19-26(43)36-14-2-1-10-34-12-5-17-39-31(47)22-7-9-24(41)28(45)29(22)54(51,52)53/h6-9,18,34-35,40-42,45,50H,1-5,10-17,19-20H2,(H,36,43)(H,37,44)(H,38,46)(H,39,47)(H,48,49)(H,51,52,53)

InChI Key

KMZRMMARNMSLCX-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, 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
Marinobacter hydrocarbonoclasticus	NPAtlas	15568785

Chemical Taxonomy

Classification

Not classified

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	-0.3	ALOGPS
logP	-9	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	10.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	333.28 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	193.29 m³·mol⁻¹	ChemAxon
Polarizability	79.03 Å³	ChemAxon
Number of Rings	2	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

NPA000139

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583126

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hickford SJ, Kupper FC, Zhang G, Carrano CJ, Blunt JW, Butler A: Petrobactin sulfonate, a new siderophore produced by the marine bacterium Marinobacter hydrocarbonoclasticus. J Nat Prod. 2004 Nov;67(11):1897-9. doi: 10.1021/np049823i. [PubMed:15568785 ]

Showing NP-Card for Petrobactin sulfonate (NP0005597)

MOL for NP0005597 (Petrobactin sulfonate)

3D MOL for NP0005597 (Petrobactin sulfonate)

3D SDF for NP0005597 (Petrobactin sulfonate)

3D-SDF for NP0005597 (Petrobactin sulfonate)

PDB for NP0005597 (Petrobactin sulfonate)

3D PDB for NP0005597 (Petrobactin sulfonate)

SMILES for NP0005597 (Petrobactin sulfonate)

INCHI for NP0005597 (Petrobactin sulfonate)

Structure for NP0005597 (Petrobactin sulfonate)

3D Structure for NP0005597 (Petrobactin sulfonate)