NP-MRD: Showing NP-Card for Thiomarinol (NP0022857)

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Record Information

Version

1.0

Created at

2021-01-06 08:01:17 UTC

Updated at

2021-07-15 17:40:11 UTC

NP-MRD ID

NP0022857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thiomarinol

Provided By

NPAtlas

Description

Thiomarinol is found in Alteromonas. It was first documented in 1993 (PMID: 8294241). Based on a literature review very few articles have been published on Thiomarinol (PMID: 34122978) (PMID: 34342433) (PMID: 31977176) (PMID: 30270573) (PMID: 29363252) (PMID: 28181382).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108113D          

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M  END

     RDKit          3D

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   -3.5166   -0.2414   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.0410   -4.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2953    1.9878   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673   -0.8387   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643    0.4843   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770   -0.7183    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0147    0.4081    4.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3354   -2.4833    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8280   -1.0433    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7309   -1.9237    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3384   -1.6014    4.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7490    3.9135   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
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 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 31 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 24 17  1  0
 42 28  1  0
 22 18  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  7 48  1  0
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  8 50  1  0
  8 51  1  0
  9 52  1  0
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 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 16 62  1  0
 21 63  1  0
 23 64  1  0
 26 65  1  6
 27 66  1  0
 28 67  1  1
 30 68  1  0
 30 69  1  0
 31 70  1  1
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 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  1
 36 76  1  0
 36 77  1  0
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 37 79  1  6
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  6
 41 85  1  0
 42 86  1  6
 43 87  1  0
M  END


  Mrv1652307042108113D          

 87 89  0  0  0  0            999 V2000
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   -1.5286    0.2647   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0671   -0.4839   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.8501   -0.5032 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3257    0.2002   -0.7965 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7237   -0.1088   -0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2411   -1.3662   -0.8951 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6361   -1.6802   -0.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6756   -1.8723    1.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0013   -2.2408    1.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9876   -1.1745    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5058    2.8519    4.0063 S   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 24 17  1  0  0  0  0
 42 28  1  0  0  0  0
 22 18  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 16 62  1  0  0  0  0
 21 63  1  0  0  0  0
 23 64  1  0  0  0  0
 26 65  1  6  0  0  0
 27 66  1  0  0  0  0
 28 67  1  1  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  1  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  1  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  6  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  6  0  0  0
 41 85  1  0  0  0  0
 42 86  1  6  0  0  0
 43 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=C(/[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C1=C2SSC([H])=C2N([H])C1=O)\C([H])([H])[H])[C@]1([H])OC([H])([H])[C@]([H])(C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25+,26+,27-,28+/m1/s1

> <INCHI_KEY>
JIEMCPGFAXNCQW-BFHPBESDSA-N

> <FORMULA>
C30H44N2O9S2

> <MOLECULAR_WEIGHT>
640.81

> <EXACT_MASS>
640.248823353

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3859585098927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E,4S)-4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
1.4563840750000006

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.860543598614427

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.736463246752168

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4003852522805285

> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998

> <JCHEM_REFRACTIVITY>
170.5012

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({5-oxo-4H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E,4S)-4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
   -0.8120   -0.9623   -2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3257    0.2002   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -0.1088   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6361   -1.6802   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0013   -2.2408    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6864   -0.0856    0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3200   -0.3366    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2207    1.2104    3.9538 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6226   -0.5590    2.7122 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.6951   -1.6293    2.7008 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9522   -1.1213    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8974   -2.1144    3.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728    1.5347   -2.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0621    0.4226   -3.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8630   -2.3544    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6643   -2.2635    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277    3.3106    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5280    1.2612   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -0.2414   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.0410   -4.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7283    0.4797    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7673   -0.8387   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.812  -0.962  -2.625  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.529   0.265  -2.120  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.948   0.970  -1.185  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.372   0.609  -0.612  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.842   1.354   0.279  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.067  -0.484  -1.019  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.318  -0.850  -0.503  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.326   0.200  -0.797  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.724  -0.109  -0.277  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.241  -1.366  -0.895  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.636  -1.680  -0.430  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.676  -1.872   1.040  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.001  -2.241   1.618  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.988  -1.175   1.365  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.686  -0.086   0.827  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.370  -1.360   1.741  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.320  -0.337   1.499  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.673   0.707   2.382  0.00  0.00           C+0
HETATM   19  S   UNK     0      11.221   1.210   3.954  0.00  0.00           S+0
HETATM   20  S   UNK     0      12.506   2.852   4.006  0.00  0.00           S+0
HETATM   21  C   UNK     0      13.152   2.600   2.448  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.664   1.523   1.761  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.865   0.940   0.536  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.093  -0.133   0.378  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.063  -0.877  -0.659  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.831   0.627  -2.699  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.617   0.924  -4.062  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.413   1.819  -1.994  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.643   1.537  -0.685  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.641   0.668  -0.376  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.960   1.143  -0.900  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.012   0.058  -0.717  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.206  -0.323   0.704  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.374  -0.193   1.292  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.623  -0.559   2.712  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.161   0.661   3.423  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.695  -1.629   2.701  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.952  -1.121   2.071  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.897  -2.114   3.983  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.873   1.535  -2.340  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.062   0.423  -3.191  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.660   2.313  -2.717  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.873   3.657  -2.346  0.00  0.00           O+0
HETATM   44  H   UNK     0      -0.742  -1.698  -1.802  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.453  -1.415  -3.439  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.135  -0.722  -3.126  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.413   1.851  -0.799  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.608  -1.877  -0.820  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.193  -0.877   0.614  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.451   0.225  -1.921  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.983   1.178  -0.478  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.727  -0.098   0.837  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.369   0.726  -0.627  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.560  -2.239  -0.743  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.283  -1.189  -1.999  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.991  -2.580  -0.996  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.270  -0.814  -0.774  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.952  -2.665   1.356  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.346  -0.905   1.521  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.863  -2.354   2.721  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.353  -3.239   1.275  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.664  -2.264   2.197  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.928   3.311   2.064  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.528   1.261  -0.209  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.517  -0.241  -2.633  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.411   0.041  -4.495  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.706   2.697  -2.049  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.728   0.480   0.725  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.434  -0.316  -0.859  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.295   1.988  -0.254  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.767  -0.839  -1.351  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.964   0.484  -1.091  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.377  -0.718   1.285  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.237   0.204   0.738  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.708  -0.894   3.216  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.368   1.128   4.043  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.509   1.391   2.669  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.015   0.408   4.088  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.335  -2.483   2.066  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.321  -0.181   2.507  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.828  -1.043   0.977  0.00  0.00           H+0
HETATM   82  H   UNK     0     -11.731  -1.924   2.221  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.338  -1.601   4.621  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.761   2.202  -2.554  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.007   0.335  -3.477  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.511   2.230  -3.814  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.749   3.914  -2.764  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   26                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   48   49                                             
CONECT    8    7    9   50   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   54   55                                             
CONECT   11   10   12   56   57                                             
CONECT   12   11   13   58   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   62                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   63                                                  
CONECT   22   21   23   18                                                  
CONECT   23   22   24   64                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24                                                            
CONECT   26    2   27   28   65                                             
CONECT   27   26   66                                                       
CONECT   28   26   29   42   67                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   68   69                                             
CONECT   31   30   32   40   70                                             
CONECT   32   31   33   71   72                                             
CONECT   33   32   34   73                                                  
CONECT   34   33   35   74                                                  
CONECT   35   34   36   37   75                                             
CONECT   36   35   76   77   78                                             
CONECT   37   35   38   39   79                                             
CONECT   38   37   80   81   82                                             
CONECT   39   37   83                                                       
CONECT   40   31   41   42   84                                             
CONECT   41   40   85                                                       
CONECT   42   40   43   28   86                                             
CONECT   43   42   87                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   16                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
   -0.8120   -0.9623   -2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.2647   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.9697   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6864   -0.0856    0.8271 O   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
Thiomarinol a	MeSH

Chemical Formula

C₃₀H₄₄N₂O₉S₂

Average Mass

640.8100 Da

Monoisotopic Mass

640.24882 Da

IUPAC Name

7-({5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E,4S)-4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

Traditional Name

7-({5-oxo-4H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E,4S)-4-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC(O)C(C)\C=C\CC1COC(C(O)C(\C)=C\C(=O)OCCCCCCCC(=O)NC2=C3SSC=C3NC2=O)C(O)C1O

InChI Identifier

InChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+

InChI Key

JIEMCPGFAXNCQW-BFHPBESDSA-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
Alteromonas	NPAtlas	8294241

Species Where Detected

Species Name	Source	Reference
Alteromonas rava sp. nov. SANK 73390	KNApSAcK Database	22123792

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	2.74	ALOGPS
logP	1.46	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	174.65 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	170.5 m³·mol⁻¹	ChemAxon
Polarizability	69.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011004

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016339

Chemspider ID

4713617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5825095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shiozawa H, Kagasaki T, Kinoshita T, Haruyama H, Domon H, Utsui Y, Kodama K, Takahashi S: Thiomarinol, a new hybrid antimicrobial antibiotic produced by a marine bacterium. Fermentation, isolation, structure, and antimicrobial activity. J Antibiot (Tokyo). 1993 Dec;46(12):1834-42. doi: 10.7164/antibiotics.46.1834. [PubMed:8294241 ]
Wang L, Song Z, Race PR, Spencer J, Simpson TJ, Crump MP, Willis CL: Mixing and matching genes of marine and terrestrial origin in the biosynthesis of the mupirocin antibiotics. Chem Sci. 2020 May 9;11(20):5221-5226. doi: 10.1039/c9sc06192d. [PubMed:34122978 ]
Johnson RA, Chan AN, Ward RD, McGlade CA, Hatfield BM, Peters JM, Li B: Inhibition of Isoleucyl-tRNA Synthetase by the Hybrid Antibiotic Thiomarinol. J Am Chem Soc. 2021 Aug 11;143(31):12003-12013. doi: 10.1021/jacs.1c02622. Epub 2021 Aug 3. [PubMed:34342433 ]
Walker PD, Rowe MT, Winter AJ, Weir ANM, Akter N, Wang L, Race PR, Williams C, Song Z, Simpson TJ, Willis CL, Crump MP: A Priming Cassette Generates Hydroxylated Acyl Starter Units in Mupirocin and Thiomarinol Biosynthesis. ACS Chem Biol. 2020 Feb 21;15(2):494-503. doi: 10.1021/acschembio.9b00969. Epub 2020 Feb 6. [PubMed:31977176 ]
Timmermans ML, Picott KJ, Ucciferri L, Ross AC: Culturing marine bacteria from the genus Pseudoalteromonas on a cotton scaffold alters secondary metabolite production. Microbiologyopen. 2019 May;8(5):e00724. doi: 10.1002/mbo3.724. Epub 2018 Oct 1. [PubMed:30270573 ]
Mohammad HH, Connolly JA, Song Z, Hothersall J, Race PR, Willis CL, Simpson TJ, Winn PJ, Thomas CM: Fine Tuning of Antibiotic Activity by a Tailoring Hydroxylase in a Trans-AT Polyketide Synthase Pathway. Chembiochem. 2018 Apr 16;19(8):836-841. doi: 10.1002/cbic.201800036. Epub 2018 Mar 13. [PubMed:29363252 ]
Gao SS, Wang L, Song Z, Hothersall J, Stevens ER, Connolly J, Winn PJ, Cox RJ, Crump MP, Race PR, Thomas CM, Simpson TJ, Willis CL: Selected Mutations Reveal New Intermediates in the Biosynthesis of Mupirocin and the Thiomarinol Antibiotics. Angew Chem Int Ed Engl. 2017 Mar 27;56(14):3930-3934. doi: 10.1002/anie.201611590. Epub 2017 Feb 9. [PubMed:28181382 ]
Hall DG, Rybak T, Verdelet T: Multicomponent Hetero-[4 + 2] Cycloaddition/Allylboration Reaction: From Natural Product Synthesis to Drug Discovery. Acc Chem Res. 2016 Nov 15;49(11):2489-2500. doi: 10.1021/acs.accounts.6b00403. Epub 2016 Oct 18. [PubMed:27753496 ]
Zhai Y, Bai S, Liu J, Yang L, Han L, Huang X, He J: Identification of an unusual type II thioesterase in the dithiolopyrrolone antibiotics biosynthetic pathway. Biochem Biophys Res Commun. 2016 Apr 22;473(1):329-335. doi: 10.1016/j.bbrc.2016.03.105. Epub 2016 Mar 24. [PubMed:27018252 ]
Dunn ZD, Wever WJ, Economou NJ, Bowers AA, Li B: Enzymatic basis of "hybridity" in thiomarinol biosynthesis. Angew Chem Int Ed Engl. 2015 Apr 20;54(17):5137-41. doi: 10.1002/anie.201411667. Epub 2015 Feb 26. [PubMed:25726835 ]
Al-Zoubi RM, Hall DG: Catalytic enantioselective diversity-oriented synthesis of a small library of polyhydroxylated pyrans inspired from thiomarinol antibiotics. Mol Divers. 2014 Nov;18(4):701-19. doi: 10.1007/s11030-014-9542-6. Epub 2014 Aug 24. [PubMed:25151273 ]
Li B, Wever WJ, Walsh CT, Bowers AA: Dithiolopyrrolones: biosynthesis, synthesis, and activity of a unique class of disulfide-containing antibiotics. Nat Prod Rep. 2014 Jul;31(7):905-23. doi: 10.1039/c3np70106a. [PubMed:24835149 ]
Brock NL, Nikolay A, Dickschat JS: Biosynthesis of the antibiotic tropodithietic acid by the marine bacterium Phaeobacter inhibens. Chem Commun (Camb). 2014 May 28;50(41):5487-9. doi: 10.1039/c4cc01924e. [PubMed:24723119 ]

Showing NP-Card for Thiomarinol (NP0022857)

MOL for NP0022857 (Thiomarinol)

3D MOL for NP0022857 (Thiomarinol)

3D SDF for NP0022857 (Thiomarinol)

3D-SDF for NP0022857 (Thiomarinol)

PDB for NP0022857 (Thiomarinol)

3D PDB for NP0022857 (Thiomarinol)

SMILES for NP0022857 (Thiomarinol)

INCHI for NP0022857 (Thiomarinol)

Structure for NP0022857 (Thiomarinol)

3D Structure for NP0022857 (Thiomarinol)