NP-MRD: Showing NP-Card for 5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid (NP0143824)

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Record Information

Version

2.0

Created at

2022-09-01 22:40:09 UTC

Updated at

2022-09-01 22:40:09 UTC

NP-MRD ID

NP0143824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

Description

5-{6-[(Acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid is found in Streptomyces paulus. Based on a literature review very few articles have been published on 5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200402D          

 55 58  0  0  0  0            999 V2000
    2.9677   -6.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -7.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -6.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -5.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -7.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -7.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -6.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -7.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -7.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545   -6.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367   -7.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -6.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189   -5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010   -4.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135   -4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1616   -5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0721   -5.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1293   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -4.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115   -5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240   -5.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8812   -6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1634   -7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6331   -7.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9758   -7.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384   -6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384   -3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0081   -3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1028   -2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3849   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8546   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1974   -1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6654   -2.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -3.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222   -1.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -0.2651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   -1.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492   -5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -6.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -7.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -7.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 15 52  1  0  0  0  0
 52 53  1  0  0  0  0
 10 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    5.2662   -1.3452   -3.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.6749   -2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0211   -1.9904   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1037   -1.4514    2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -1.2727    1.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5680   -1.9389    2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.8754    0.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8570   -1.7626   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -1.3806    0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.0507    0.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2545    0.4391    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.7694   -0.5958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4458    2.2324   -0.4360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8048    2.7731   -1.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    2.3175    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4984    3.6341    1.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1457    3.8926    1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    3.4840    2.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0210    5.6382   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6079   -2.4016   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6896   -3.5349   -2.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5178   -3.0596   -3.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -3.7544   -4.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -3.3744   -5.9042 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -5.2937   -3.3779 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -4.6306   -1.6710 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6522    1.7580    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.3221    2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    0.8324    4.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.3521    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53100  1  1
 55101  1  0
 55102  1  0
 55103  1  0
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 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 27 83  1  0
 31 84  1  0
M  END


  Mrv1652309022200402D          

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   12.4115   -5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8812   -6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1634   -7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6331   -7.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9758   -7.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687   -6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384   -6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384   -3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0081   -3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1028   -2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3849   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8546   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1974   -1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5707   -3.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222   -1.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -0.2651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   -1.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492   -5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -6.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -7.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -7.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 15 52  1  0  0  0  0
 52 53  1  0  0  0  0
 10 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC(C)C1(O)C(C)OC(CC1OC)OC1C(O)C(OC(COC(C)=O)C1OC(=O)C1N=C(S)SC1C)C1(O)CC(=O)C(N)=C(C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,39,45-46H,8-11,35H2,1-7H3,(H,36,54)(H,41,42)

> <INCHI_KEY>
NWLDEWOCIWPKQM-UHFFFAOYSA-N

> <FORMULA>
C34H48N2O17S2

> <MOLECULAR_WEIGHT>
820.88

> <EXACT_MASS>
820.239440442

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
81.0071148667329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.033476221333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.126349506763639

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6630393408734365

> <JCHEM_PKA_STRONGEST_BASIC>
0.3143829468641327

> <JCHEM_POLAR_SURFACE_AREA>
286.33

> <JCHEM_REFRACTIVITY>
189.26529999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.540 -12.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.873 -13.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.207 -12.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.207 -10.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.541 -13.259   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.541 -14.799   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.874 -12.489   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.208 -13.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.208 -14.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.542 -12.489   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.068 -13.936   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.552 -11.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.035 -11.577   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.079  -9.862   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.595  -9.595   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.122  -8.148   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.639  -7.881   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.628  -9.060   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.102 -10.507   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.145  -8.793   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.135  -9.973   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.801 -10.743   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.125  -8.793   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.641  -9.060   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.631  -7.881   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.168 -10.507   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      24.685 -10.775   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      22.178 -11.687   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.705 -13.134   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.715 -14.314   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      24.222 -13.402   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.662 -11.420   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.672 -12.599   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.672  -7.346   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.682  -6.166   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.209  -4.719   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.725  -4.451   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.252  -3.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.262  -1.825   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.768  -2.737   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.165  -6.433   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.175  -5.254   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.659  -5.521   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.132  -6.968   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.669  -4.341   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      14.041  -2.847   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      12.735  -2.031   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      12.628  -0.495   0.000  0.00  0.00           S+0
HETATM   49  S   UNK     0      11.556  -3.021   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      12.133  -4.449   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.317  -5.755   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.585 -10.775   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.058 -12.222   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.048 -13.402   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      15.522 -14.849   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   53                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   34                                                  
CONECT   21   20   22   23   32                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   21   33                                                  
CONECT   33   32                                                            
CONECT   34   20   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   17   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   15   53                                                       
CONECT   53   52   10   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylate	Generator
5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulphanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylate	Generator
5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulphanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid	Generator

Chemical Formula

C₃₄H₄₈N₂O₁₇S₂

Average Mass

820.8800 Da

Monoisotopic Mass

820.23944 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC(C)C1(O)C(C)OC(CC1OC)OC1C(O)C(OC(COC(C)=O)C1OC(=O)C1N=C(S)SC1C)C1(O)CC(=O)C(N)=C(C(O)=O)C1=O

InChI Identifier

InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,39,45-46H,8-11,35H2,1-7H3,(H,36,54)(H,41,42)

InChI Key

NWLDEWOCIWPKQM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces paulus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Tetracarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Alpha-amino acid or derivatives
Fatty acid ester
Cyclohexenone
Fatty acyl
Acyloin
Thiazolidinethione
Oxane
Dithiocarbamic acid ester
Vinylogous amide
Thiazolidine
Tertiary alcohol
Cyclic dithiocarbamic acid ester
Ketone
Cyclic ketone
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Amino acid
Acetal
Oxacycle
Carboxylic acid
Dialkyl ether
Azacycle
Enamine
Ether
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxide
Primary amine
Organosulfur compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.88	ALOGPS
logP	1.03	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	0.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	286.33 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	189.27 m³·mol⁻¹	ChemAxon
Polarizability	81.01 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2340270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid (NP0143824)

MOL for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D MOL for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D SDF for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D-SDF for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

PDB for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D PDB for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

SMILES for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

INCHI for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

Structure for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D Structure for NP0143824 (5-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)