NP-MRD: Showing NP-Card for Thiomarinol C (NP0022276)

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Record Information

Version

2.0

Created at

2021-01-06 07:29:20 UTC

Updated at

2021-07-15 17:38:36 UTC

NP-MRD ID

NP0022276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thiomarinol C

Provided By

NPAtlas

Description

Thiomarinol C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Thiomarinol C is found in Alteromonas. It was first documented in 1995 (PMID: 7592043). Based on a literature review very few articles have been published on thiomarinol C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108063D          

 86 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
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   -4.0198   -0.1137   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    0.6619   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127   -2.1803   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3775   -1.7649   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -0.5674   -3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    1.1744   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0883   -0.9045   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    2.0624   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4049    2.3068   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3434    1.7010   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309    0.5784   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825    0.4045    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175   -0.5425    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1069   -0.5265    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8794   -1.4900    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1291    1.4843    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786   -2.1918   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -3.7331    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.0150    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681   -0.5474    2.5332 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 24 17  1  0
 41 27  1  0
 22 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 21 62  1  0
 23 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  1
 29 67  1  0
 29 68  1  0
 30 69  1  6
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  1
 37 79  1  0
 37 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  1
 40 84  1  0
 41 85  1  6
 42 86  1  0
M  END


  Mrv1652307042108063D          

 86 88  0  0  0  0            999 V2000
   -0.7319   -0.3882    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.6415    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    1.7188    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    1.9858    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    3.0321   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    1.0834    0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110    1.2341    0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1542   -0.0007    1.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6660    0.0290    0.9001 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2688    1.1989    1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7631    1.2047    1.4613 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4230   -0.0087    2.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9152   -0.0282    1.9057 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4179    0.0083    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    0.0058   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8191    0.0469    0.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580    0.0815   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   -0.9971   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5476   -2.7004   -1.8380 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1962   -3.0462   -3.7886 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3075   -1.3997   -4.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730   -0.4976   -3.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8995    0.8660   -3.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4903    1.1951   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209    2.3758   -1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3055   -0.7270   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.2896   -1.6264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4109   -1.3802   -1.6923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7029   -0.9054   -2.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3365    0.2023   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5576    0.0390   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2390    1.1372   -0.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.4559   -0.5298    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1975    1.6818    1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -1.9960   -0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8961   -3.1580   -0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -1.0112    0.6873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3958   -1.3553    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -0.8365    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.0030    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -1.2444    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    2.4660    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    2.1543    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.2263   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2588   -1.0054    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0198   -0.1137   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0127   -2.1803   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3775   -1.7649   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -0.5674   -3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    1.1744   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0883   -0.9045   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    2.0624   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4049    2.3068   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3434    1.7010   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309    0.5784   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825    0.4045    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175   -0.5425    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1069   -0.5265    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8794   -1.4900    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1291    1.4843    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786   -2.1918   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -3.7331    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.0150    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681   -0.5474    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 17 18  2  0  0  0  0
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  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 17  1  0  0  0  0
 41 27  1  0  0  0  0
 22 18  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  1  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  6  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  1  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  1  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  1  0  0  0
 40 84  1  0  0  0  0
 41 85  1  6  0  0  0
 42 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])[C@@]1([H])C([H])([H])O[C@@]([H])(C([H])([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])C2=C3SSC([H])=C3N([H])C2=O)\C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1

> <INCHI_KEY>
KYCIRSXXQPEBCI-UYGPANRWSA-N

> <FORMULA>
C30H44N2O8S2

> <MOLECULAR_WEIGHT>
624.81

> <EXACT_MASS>
624.253908733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.77575227882815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.3753802219999995

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.043283830660616

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.736474457292811

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4003503567564266

> <JCHEM_POLAR_SURFACE_AREA>
154.42

> <JCHEM_REFRACTIVITY>
169.2937

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
   -0.7319   -0.3882    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.6415    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    1.7188    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1146    1.0834    0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110    1.2341    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.0007    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0290    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688    1.1989    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631    1.2047    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4230   -0.0087    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9152   -0.0282    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179    0.0083    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    0.0058   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8191    0.0469    0.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580    0.0815   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   -0.9971   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1962   -3.0462   -3.7886 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3075   -1.3997   -4.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730   -0.4976   -3.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8995    0.8660   -3.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4903    1.1951   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209    2.3758   -1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5760   -0.8167    0.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3055   -0.7270   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.2896   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -1.3802   -1.6923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7029   -0.9054   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3365    0.2023   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5576    0.0390   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2390    1.1372   -0.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5445    1.4590   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554    0.6702    1.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4559   -0.5298    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1975    1.6818    1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -1.9960   -0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8961   -3.1580   -0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -1.0112    0.6873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3958   -1.3553    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -0.8365    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.0030    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -1.2444    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    2.4660    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    2.1543    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.2263   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045   -0.8978    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.1420    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -0.9593    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.1085   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    1.2373    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    2.1163    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    2.1328    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195    1.4016    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -0.0191    3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9817   -0.9531    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2588   -1.0054    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779    0.8010    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4682    0.0474    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421   -1.1168   -5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1227    1.5783   -3.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    1.3141    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    0.3102    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.6498    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -0.1137   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    0.6619   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127   -2.1803   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3775   -1.7649   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -0.5674   -3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    1.1744   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0883   -0.9045   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    2.0624   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4049    2.3068   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3434    1.7010   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309    0.5784   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825    0.4045    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175   -0.5425    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1069   -0.5265    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8794   -1.4900    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1291    1.4843    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786   -2.1918   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -3.7331    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.0150    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681   -0.5474    2.5332 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
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 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 30 39  1  0
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  1 44  1  0
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 27 66  1  1
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 34 74  1  1
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 40 84  1  0
 41 85  1  6
 42 86  1  0
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      -0.732  -0.388   1.496  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.675   0.642   1.016  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.237   1.719   0.421  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.165   1.986   0.188  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.559   3.032  -0.385  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.115   1.083   0.596  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.511   1.234   0.424  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.154  -0.001   1.018  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.666   0.029   0.900  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.269   1.199   1.603  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.763   1.205   1.461  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.423  -0.009   2.026  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.915  -0.028   1.906  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.418   0.008   0.511  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.620   0.006  -0.439  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.819   0.047   0.227  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.258   0.082  -1.109  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.560  -0.997  -1.968  0.00  0.00           C+0
HETATM   19  S   UNK     0      11.548  -2.700  -1.838  0.00  0.00           S+0
HETATM   20  S   UNK     0      12.196  -3.046  -3.789  0.00  0.00           S+0
HETATM   21  C   UNK     0      12.307  -1.400  -4.216  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.973  -0.498  -3.249  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.899   0.866  -3.100  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.490   1.195  -1.876  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.321   2.376  -1.426  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.128   0.451   1.208  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.576  -0.817   0.502  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.305  -0.727  -0.854  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.359  -0.290  -1.626  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.411  -1.380  -1.692  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.703  -0.905  -2.312  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.337   0.202  -1.593  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.558   0.039  -1.102  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.239   1.137  -0.365  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.544   1.459  -1.051  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.555   0.670   1.038  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.456  -0.530   0.949  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.197   1.682   1.755  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.631  -1.996  -0.318  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.896  -3.158  -0.225  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.063  -1.011   0.687  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.396  -1.355   1.996  0.00  0.00           O+0
HETATM   43  H   UNK     0      -0.209  -0.837   0.641  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.053  -0.003   2.291  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.281  -1.244   1.988  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.955   2.466   0.075  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.808   2.154   0.925  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.750   1.226  -0.669  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.805  -0.898   0.468  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.868  -0.142   2.080  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.006  -0.959   1.271  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.941   0.109  -0.181  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.000   1.237   2.679  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.895   2.116   1.077  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.113   2.133   2.012  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.019   1.402   0.410  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.199  -0.019   3.133  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.982  -0.953   1.653  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.259  -1.005   2.342  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.378   0.801   2.461  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.468   0.047   1.036  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.642  -1.117  -5.248  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.123   1.578  -3.817  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.722   1.314   0.870  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.295   0.310   2.299  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.994  -1.650   0.968  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.020  -0.114  -2.654  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.740   0.662  -1.236  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.013  -2.180  -2.345  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.378  -1.765  -2.347  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.452  -0.567  -3.342  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.873   1.174  -1.424  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.088  -0.905  -1.228  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.643   2.062  -0.354  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.405   2.307  -1.766  0.00  0.00           H+0
HETATM   76  H   UNK     0     -11.343   1.701  -0.315  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.831   0.578  -1.682  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.582   0.405   1.524  0.00  0.00           H+0
HETATM   79  H   UNK     0     -11.018  -0.543   0.012  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.107  -0.527   1.851  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.879  -1.490   0.994  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.129   1.484   2.731  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.679  -2.192  -0.092  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.307  -3.733   0.472  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.546  -0.015   0.508  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.668  -0.547   2.533  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   26                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   47   48                                             
CONECT    8    7    9   49   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   61                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   62                                                  
CONECT   22   21   23   18                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24                                                            
CONECT   26    2   27   64   65                                             
CONECT   27   26   28   41   66                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   67   68                                             
CONECT   30   29   31   39   69                                             
CONECT   31   30   32   70   71                                             
CONECT   32   31   33   72                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   35   36   74                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   37   38   78                                             
CONECT   37   36   79   80   81                                             
CONECT   38   36   82                                                       
CONECT   39   30   40   41   83                                             
CONECT   40   39   84                                                       
CONECT   41   39   42   27   85                                             
CONECT   42   41   86                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
   -0.7319   -0.3882    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.6415    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1654    1.9858    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    3.0321   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5110    1.2341    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.0007    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0290    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688    1.1989    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7631    1.2047    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4230   -0.0087    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9152   -0.0282    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179    0.0083    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    0.0058   -0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5599   -0.9971   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5476   -2.7004   -1.8380 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4682    0.0474    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421   -1.1168   -5.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2945    0.3102    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.6498    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -0.1137   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0127   -2.1803   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3775   -1.7649   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -0.5674   -3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    1.1744   -1.4244 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
[8-oxo-8-[(5-oxo-4H-Dithiolo[4,3-b]pyrrol-6-yl)amino]octyl](2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate	ChEBI
[8-oxo-8-[(5-oxo-4H-Dithiolo[4,3-b]pyrrol-6-yl)amino]octyl](2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₀H₄₄N₂O₈S₂

Average Mass

624.8100 Da

Monoisotopic Mass

624.25391 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC(=O)NC2=C3SSC=C3NC2=O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1

InChI Key

KYCIRSXXQPEBCI-UYGPANRWSA-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	7592043

Species Where Detected

Species Name	Source	Reference
Alteromonas rava	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	3.17	ALOGPS
logP	2.38	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	169.29 m³·mol⁻¹	ChemAxon
Polarizability	67.78 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

NPA005061

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029119

Chemspider ID

8027832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9852119

PDB ID

Not Available

ChEBI ID

66222

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thiomarinol C (NP0022276)

MOL for NP0022276 (Thiomarinol C)

3D MOL for NP0022276 (Thiomarinol C)

3D SDF for NP0022276 (Thiomarinol C)

3D-SDF for NP0022276 (Thiomarinol C)

PDB for NP0022276 (Thiomarinol C)

3D PDB for NP0022276 (Thiomarinol C)

SMILES for NP0022276 (Thiomarinol C)

INCHI for NP0022276 (Thiomarinol C)

Structure for NP0022276 (Thiomarinol C)

3D Structure for NP0022276 (Thiomarinol C)