Np mrd loader

Showing NP-Card for Marinobactin A (NP0003155)

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Record Information
Version2.0
Created at2020-12-09 00:31:20 UTC
Updated at2021-07-15 16:45:39 UTC
NP-MRD IDNP0003155
Secondary Accession NumbersNone
Natural Product Identification
Common NameMarinobactin A
Provided ByNPAtlasNPAtlas Logo
Description Marinobactin A is found in Marinobacter sp. Based on a literature review very few articles have been published on 2-{[2-({2-[(1,3-dihydroxy-2-{[hydroxy({6,7,9-trihydroxy-8-[(1-hydroxydodecylidene)amino]-3,4,7,8-tetrahydro-2H-1,5-diazonin-2-yl})methylidene]amino}propylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003155 (Marinobactin A)


  Mrv1652307012117073D          

134134  0  0  0  0            999 V2000
   15.7108   -0.8985    3.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6610   -0.5728    2.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2500    0.7173    1.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8480    0.6103    0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7395   -0.4814   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3496   -0.6039   -0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9376    0.6689   -1.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5862    0.5216   -2.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4702    0.2538   -1.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3016    1.3588   -0.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1898    1.1584    0.9203 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8779    1.0541    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    1.1144   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.8763    1.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    0.7571    0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6621   -0.4114    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.8972    2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -1.0415    0.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.4384   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1250   -1.0831    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -1.3576    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.3867   -0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.9972    0.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2823   -3.4833    0.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3853   -1.8153   -1.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2824   -2.3494   -2.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4075   -4.4782   -2.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2908   -0.5887   -1.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3162    0.3510   -2.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4480    3.0807    0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4525    0.0370    3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7875    0.8276    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0003155 (Marinobactin A)

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
   15.7108   -0.8985    3.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6610   -0.5728    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2500    0.7173    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480    0.6103    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395   -0.4814   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496   -0.6039   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9376    0.6689   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5862    0.5216   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    0.2538   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016    1.3588   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898    1.1584    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779    1.0541    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    1.1144   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.8763    1.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    0.7571    0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6621   -0.4114    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.8972    2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3455   -0.4384   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1250   -1.0831    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -1.3576    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.3867   -0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.9972    0.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2823   -3.4833    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -4.1462    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7648   -0.7961   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3853   -1.8153   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824   -2.3494   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -3.3765   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -4.4782   -2.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3942   -5.5970   -2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1182    3.2051   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -0.5887   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    0.3510   -2.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    1.6429   -1.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3837    3.5264   -1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    2.0261    0.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4480    3.0807    0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003155 (Marinobactin A)


  Mrv1652307012117073D          

134134  0  0  0  0            999 V2000
   15.7108   -0.8985    3.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6610   -0.5728    2.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2500    0.7173    1.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8480    0.6103    0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7395   -0.4814   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3496   -0.6039   -0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9376    0.6689   -1.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5862    0.5216   -2.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4702    0.2538   -1.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3016    1.3588   -0.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1898    1.1584    0.9203 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8779    1.0541    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    1.1144   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.8763    1.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    0.7571    0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6621   -0.4114    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.8972    2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -1.0415    0.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.4384   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1250   -1.0831    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -1.3576    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.3867   -0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.9972    0.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2823   -3.4833    0.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1555   -4.1462    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.3045   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -0.3706   -1.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.5996    0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.7961   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3853   -1.8153   -1.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2824   -2.3494   -2.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8500   -3.3765   -3.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4075   -4.4782   -2.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -4.4754   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017   -5.5867   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -6.7322   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -5.5970   -2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801   -0.2608    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -0.5816    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7508    1.1789    0.7092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3794    2.5861    1.1838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2398    3.4706    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1590    0.7101   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5501    1.7897    0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -14.1381    4.4891    1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9544    3.0918   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2594    4.1045   -0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1182    3.2051   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -0.5887   -1.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3162    0.3510   -2.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1483    1.6429   -1.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    2.4007   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    3.5264   -1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    2.0261    0.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4480    3.0807    0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4525    0.0370    3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8006   -1.3773    2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2169   -1.6475    3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6833   -1.3861    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7044   -0.5064    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2879    1.5339    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9689    0.9746    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2063    0.3879    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    1.6033    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4605   -0.3820   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9230   -1.4636    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540   -1.4024   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -0.9000    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9621    1.5448   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6579    0.8153   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2806    1.4237   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655   -0.3726   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628    0.1209   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7056   -0.6850   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2415    1.6020    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0259    2.3093   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698    0.2206    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    2.0221    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.8276    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    0.6318   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -2.1085    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003155

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H69N9O16/c1-4-5-6-7-8-9-10-11-12-17-31(54)47-32-33(55)39(61)41-19-18-27(43-38(32)60)35(57)46-29(22-50)36(58)42-26(15-13-20-48(64)24(2)52)34(56)45-30(23-51)37(59)44-28(40(62)63)16-14-21-49(65)25(3)53/h26-30,32-33,50-51,55,64-65H,4-23H2,1-3H3,(H,41,61)(H,42,58)(H,43,60)(H,44,59)(H,45,56)(H,46,57)(H,47,54)(H,62,63)/t26-,27-,28-,29+,30-,32+,33+/m0/s1

> <INCHI_KEY>
CTWDNRFAUYCIDX-UHFFFAOYSA-N

> <FORMULA>
C40H69N9O16

> <MOLECULAR_WEIGHT>
932.039

> <EXACT_MASS>
931.486227178

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
98.01232364758394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-[(2S)-2-[(2R)-2-{[(2S,7R,8R)-8-dodecanamido-7-hydroxy-6,9-dioxo-1,5-diazonan-2-yl]formamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-4.7648448326666655

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.110133126089199

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6363491885859127

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709259304

> <JCHEM_POLAR_SURFACE_AREA>
382.77

> <JCHEM_REFRACTIVITY>
225.6309000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-[(2S)-2-[(2R)-2-{[(2S,7R,8R)-8-dodecanamido-7-hydroxy-6,9-dioxo-1,5-diazonan-2-yl]formamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003155 (Marinobactin A)

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
   15.7108   -0.8985    3.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003155 (Marinobactin A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      15.711  -0.899   3.192  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.661  -0.573   2.048  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.250   0.717   1.404  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.848   0.610   0.869  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.739  -0.481  -0.149  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.350  -0.604  -0.748  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.938   0.669  -1.460  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.586   0.522  -2.053  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.470   0.254  -1.069  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.302   1.359  -0.081  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.190   1.158   0.920  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.878   1.054   0.278  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.730   1.114  -0.956  0.00  0.00           O+0
HETATM   14  N   UNK     0       6.712   0.876   1.059  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.388   0.757   0.458  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.662  -0.411   0.995  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.090  -0.897   2.088  0.00  0.00           O+0
HETATM   18  N   UNK     0       3.546  -1.042   0.418  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.345  -0.438  -0.120  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.125  -1.083   0.472  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.234  -1.358   1.708  0.00  0.00           O+0
HETATM   22  N   UNK     0      -0.049  -1.387  -0.192  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.234  -1.997   0.411  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.282  -3.483   0.052  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.156  -4.146   0.526  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.399  -1.305  -0.175  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.194  -0.371  -1.022  0.00  0.00           O+0
HETATM   28  N   UNK     0      -3.765  -1.600   0.131  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.765  -0.796  -0.585  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.385  -1.815  -1.571  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.282  -2.349  -2.469  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.850  -3.377  -3.417  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.407  -4.478  -2.658  0.00  0.00           N+0
HETATM   34  O   UNK     0      -6.685  -4.475  -2.276  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.602  -5.587  -2.308  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.143  -6.732  -1.527  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.394  -5.597  -2.672  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.780  -0.261   0.338  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.802  -0.582   1.540  0.00  0.00           O+0
HETATM   40  N   UNK     0      -6.749   0.641  -0.159  0.00  0.00           N+0
HETATM   41  C   UNK     0      -7.751   1.179   0.709  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.379   2.586   1.184  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.240   3.471   0.146  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.081   1.193   0.050  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.159   0.710  -1.111  0.00  0.00           O+0
HETATM   46  N   UNK     0     -10.230   1.741   0.713  0.00  0.00           N+0
HETATM   47  C   UNK     0     -11.550   1.790   0.110  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.550   0.939   0.783  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.855   1.057   2.188  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.405   2.170   2.933  0.00  0.00           C+0
HETATM   51  N   UNK     0     -14.674   2.701   2.703  0.00  0.00           N+0
HETATM   52  O   UNK     0     -15.744   2.100   3.346  0.00  0.00           O+0
HETATM   53  C   UNK     0     -14.994   3.790   1.893  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.416   4.224   1.649  0.00  0.00           C+0
HETATM   55  O   UNK     0     -14.138   4.489   1.307  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.954   3.092  -0.409  0.00  0.00           C+0
HETATM   57  O   UNK     0     -11.259   4.104  -0.203  0.00  0.00           O+0
HETATM   58  O   UNK     0     -13.118   3.205  -1.143  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.291  -0.589  -1.603  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.316   0.351  -2.223  0.00  0.00           C+0
HETATM   61  N   UNK     0       3.148   1.643  -1.625  0.00  0.00           N+0
HETATM   62  C   UNK     0       4.043   2.401  -0.842  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.384   3.526  -1.382  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.592   2.026   0.485  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.448   3.081   0.891  0.00  0.00           O+0
HETATM   66  H   UNK     0      15.453   0.037   3.711  0.00  0.00           H+0
HETATM   67  H   UNK     0      14.801  -1.377   2.786  0.00  0.00           H+0
HETATM   68  H   UNK     0      16.217  -1.648   3.840  0.00  0.00           H+0
HETATM   69  H   UNK     0      16.683  -1.386   1.303  0.00  0.00           H+0
HETATM   70  H   UNK     0      17.704  -0.506   2.468  0.00  0.00           H+0
HETATM   71  H   UNK     0      16.288   1.534   2.180  0.00  0.00           H+0
HETATM   72  H   UNK     0      16.969   0.975   0.585  0.00  0.00           H+0
HETATM   73  H   UNK     0      14.206   0.388   1.771  0.00  0.00           H+0
HETATM   74  H   UNK     0      14.560   1.603   0.443  0.00  0.00           H+0
HETATM   75  H   UNK     0      15.460  -0.382  -0.977  0.00  0.00           H+0
HETATM   76  H   UNK     0      14.923  -1.464   0.381  0.00  0.00           H+0
HETATM   77  H   UNK     0      13.354  -1.402  -1.500  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.660  -0.900   0.045  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.962   1.545  -0.800  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.658   0.815  -2.306  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.281   1.424  -2.626  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.566  -0.373  -2.749  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.563   0.121  -1.684  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.706  -0.685  -0.508  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.242   1.602   0.466  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.026   2.309  -0.632  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.370   0.221   1.501  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.199   2.022   1.628  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.787   0.828   2.079  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.647   0.632  -0.644  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.531  -2.108   0.347  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.243   0.631   0.198  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.146  -1.189  -1.220  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.166  -1.977   1.509  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.167  -3.952   0.520  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.358  -3.622  -1.045  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.364  -5.046   0.883  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.988  -2.332   0.810  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.278  -0.036  -1.217  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.837  -2.664  -1.051  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.161  -1.303  -2.156  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.432  -2.740  -1.889  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.961  -1.473  -3.112  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.611  -2.895  -4.059  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.045  -3.754  -4.090  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.304  -4.709  -3.031  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.162  -6.468  -0.442  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.192  -6.878  -1.866  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.600  -7.665  -1.682  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.752   0.929  -1.172  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.776   0.575   1.637  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.422   2.476   1.738  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.128   2.914   1.920  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.510   4.391   0.428  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.075   2.115   1.674  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.350   1.205  -0.901  0.00  0.00           H+0
HETATM  117  H   UNK     0     -13.467   0.934   0.109  0.00  0.00           H+0
HETATM  118  H   UNK     0     -12.188  -0.147   0.623  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.948   0.591   2.755  0.00  0.00           H+0
HETATM  120  H   UNK     0     -13.605   0.168   2.401  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.615   3.015   2.905  0.00  0.00           H+0
HETATM  122  H   UNK     0     -13.368   1.941   4.069  0.00  0.00           H+0
HETATM  123  H   UNK     0     -16.235   1.549   2.689  0.00  0.00           H+0
HETATM  124  H   UNK     0     -17.075   3.575   2.248  0.00  0.00           H+0
HETATM  125  H   UNK     0     -16.619   4.162   0.578  0.00  0.00           H+0
HETATM  126  H   UNK     0     -16.530   5.245   2.059  0.00  0.00           H+0
HETATM  127  H   UNK     0     -13.002   3.469  -2.138  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.299  -0.204  -1.956  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.405  -1.609  -1.956  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.966   0.459  -3.313  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.308  -0.055  -2.312  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.180   2.082  -1.829  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.812   2.030   1.298  0.00  0.00           H+0
HETATM  134  H   UNK     0       4.853   3.849   1.151  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   69   70                                             
CONECT    3    2    4   71   72                                             
CONECT    4    3    5   73   74                                             
CONECT    5    4    6   75   76                                             
CONECT    6    5    7   77   78                                             
CONECT    7    6    8   79   80                                             
CONECT    8    7    9   81   82                                             
CONECT    9    8   10   83   84                                             
CONECT   10    9   11   85   86                                             
CONECT   11   10   12   87   88                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   89                                                  
CONECT   15   14   16   64   90                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   91                                                  
CONECT   19   18   20   59   92                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   93                                                  
CONECT   23   22   24   26   94                                             
CONECT   24   23   25   95   96                                             
CONECT   25   24   97                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   98                                                  
CONECT   29   28   30   38   99                                             
CONECT   30   29   31  100  101                                             
CONECT   31   30   32  102  103                                             
CONECT   32   31   33  104  105                                             
CONECT   33   32   34   35                                                  
CONECT   34   33  106                                                       
CONECT   35   33   36   37                                                  
CONECT   36   35  107  108  109                                             
CONECT   37   35                                                            
CONECT   38   29   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  110                                                  
CONECT   41   40   42   44  111                                             
CONECT   42   41   43  112  113                                             
CONECT   43   42  114                                                       
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  115                                                  
CONECT   47   46   48   56  116                                             
CONECT   48   47   49  117  118                                             
CONECT   49   48   50  119  120                                             
CONECT   50   49   51  121  122                                             
CONECT   51   50   52   53                                                  
CONECT   52   51  123                                                       
CONECT   53   51   54   55                                                  
CONECT   54   53  124  125  126                                             
CONECT   55   53                                                            
CONECT   56   47   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56  127                                                       
CONECT   59   19   60  128  129                                             
CONECT   60   59   61  130  131                                             
CONECT   61   60   62  132                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   15  133                                             
CONECT   65   64  134                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    2                                                            
CONECT   71    3                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    5                                                            
CONECT   77    6                                                            
CONECT   78    6                                                            
CONECT   79    7                                                            
CONECT   80    7                                                            
CONECT   81    8                                                            
CONECT   82    8                                                            
CONECT   83    9                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   10                                                            
CONECT   87   11                                                            
CONECT   88   11                                                            
CONECT   89   14                                                            
CONECT   90   15                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   32                                                            
CONECT  106   34                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   40                                                            
CONECT  111   41                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   52                                                            
CONECT  124   54                                                            
CONECT  125   54                                                            
CONECT  126   54                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   59                                                            
CONECT  130   60                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   64                                                            
CONECT  134   65                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  268    0
END
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3D PDB for NP0003155 (Marinobactin A)

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SMILES for NP0003155 (Marinobactin A)
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H])C(=O)O[H]
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INCHI for NP0003155 (Marinobactin A)
InChI=1S/C40H69N9O16/c1-4-5-6-7-8-9-10-11-12-17-31(54)47-32-33(55)39(61)41-19-18-27(43-38(32)60)35(57)46-29(22-50)36(58)42-26(15-13-20-48(64)24(2)52)34(56)45-30(23-51)37(59)44-28(40(62)63)16-14-21-49(65)25(3)53/h26-30,32-33,50-51,55,64-65H,4-23H2,1-3H3,(H,41,61)(H,42,58)(H,43,60)(H,44,59)(H,45,56)(H,46,57)(H,47,54)(H,62,63)/t26-,27-,28-,29+,30-,32+,33+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-{[2-({2-[(1,3-dihydroxy-2-{[hydroxy({6,7,9-trihydroxy-8-[(1-hydroxydodecylidene)amino]-3,4,7,8-tetrahydro-2H-1,5-diazonin-2-yl})methylidene]amino}propylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoateGenerator
Chemical FormulaNot Available
Average MassNot Available
Monoisotopic MassNot Available
IUPAC Name2-[(2S)-2-[(2S)-2-[(2R)-2-{[(2S,7R,8R)-8-dodecanamido-7-hydroxy-6,9-dioxo-1,5-diazonan-2-yl]formamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
Traditional Name2-[(2S)-2-[(2S)-2-[(2R)-2-{[(2S,7R,8R)-8-dodecanamido-7-hydroxy-6,9-dioxo-1,5-diazonan-2-yl]formamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)NC1C(O)C(=O)NCCC(NC1=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(O)=O
InChI Identifier
InChI=1S/C40H69N9O16/c1-4-5-6-7-8-9-10-11-12-17-31(54)47-32-33(55)39(61)41-19-18-27(43-38(32)60)35(57)46-29(22-50)36(58)42-26(15-13-20-48(64)24(2)52)34(56)45-30(23-51)37(59)44-28(40(62)63)16-14-21-49(65)25(3)53/h26-30,32-33,50-51,55,64-65H,4-23H2,1-3H3,(H,41,61)(H,42,58)(H,43,60)(H,44,59)(H,45,56)(H,46,57)(H,47,54)(H,62,63)
InChI KeyCTWDNRFAUYCIDX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Marinobacter sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.02ALOGPS
logP-4.8ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area382.77 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity225.63 m³·mol⁻¹ChemAxon
Polarizability98.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA010565  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444981  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586024  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References