NP-MRD: Showing NP-Card for Lustromycin (NP0021241)

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Record Information

Version

2.0

Created at

2021-01-06 06:30:56 UTC

Updated at

2021-07-15 17:35:49 UTC

NP-MRD ID

NP0021241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lustromycin

Provided By

NPAtlas

Description

(15Z)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.0¹,²⁵.0⁴,²⁰.0¹⁰,¹⁴.0²⁸,³³]Tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Lustromycin is found in Streptomyces and Streptomyces sp. SK-1071. Lustromycin was first documented in 1986 (PMID: 3781918). Based on a literature review very few articles have been published on (15Z)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.0¹,²⁵.0⁴,²⁰.0¹⁰,¹⁴.0²⁸,³³]Tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

 83 88  0  0  0  0            999 V2000
   -1.9030    4.7344   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    3.7118   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7110    1.8929   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.7064   -2.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.5483   -1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.8251   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8046    1.6507    0.6699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5908    1.1765    1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.8990    0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6036    1.5622   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    1.8570   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
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   -2.1236    3.7118   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1852    0.8251   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8046    1.6507    0.6699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5908    1.1765    1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0090   -0.0259    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.0278   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -1.5881   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.8311   -3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -2.5264   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -2.4819   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -3.8095   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.2800    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -3.6198    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -4.5394    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.4351    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -1.9069    3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    0.2693    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    1.5837    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.1711    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.8994   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    2.3846   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    2.9163   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588    1.1350   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -3.1364    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235   -1.5536    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 24  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 33 40  1  0
 15 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 37  3  1  0
 22  7  1  0
 32 26  1  0
 44 14  1  0
 36 26  1  0
 40 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  1
  7 50  1  6
  8 51  1  1
  9 52  1  0
 10 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  1
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  6
 29 69  1  0
 29 70  1  0
 30 71  1  1
 31 72  1  0
 32 73  1  1
 33 74  1  1
 34 75  1  0
 35 76  1  0
 36 77  1  1
 37 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
M  END


  Mrv1652307042107583D          

 83 88  0  0  0  0            999 V2000
   -1.9030    4.7344   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    3.7118   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    2.4656   -0.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7110    1.8929   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.7064   -2.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.5483   -1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.8251   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8046    1.6507    0.6699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5908    1.1765    1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.8990    0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6036    1.5622   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    1.8570   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    1.5531   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    0.8172   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.4087   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -1.3217   -1.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5145   -2.2465   -0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8254   -1.4441    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -1.2987    2.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -0.9054    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.4616    0.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3374   -0.3419    0.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4854   -0.8134   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.0076   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -1.5191   -2.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -0.7575    0.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8905   -1.0643   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -2.2426    0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4792   -3.4368    0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3533   -3.1039    1.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1905   -3.6127    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -1.6307    1.4927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5953   -1.4419    2.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9851   -0.0402    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.8190    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.6893    0.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9076    1.5476   -0.5731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0256    2.3487   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    2.1582   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -2.1263    1.7653 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1460   -0.8050    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -1.8898    1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    0.2676    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    1.2617   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1757    2.3792   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    4.6082    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    4.9464   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    5.6575   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    2.6607    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    0.3094   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    2.6554    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    1.7523    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    2.9863    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    1.4268    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    2.4214   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    1.8962   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -2.0210   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.8532   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -2.9008    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -2.9105   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -2.1365   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -2.0473    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.0259    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.0278   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -1.5881   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.8311   -3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -2.5264   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -2.4819   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -3.8095   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.2800    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -3.6198    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -4.5394    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.4351    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -1.9069    3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    0.2693    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    1.5837    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.1711    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.8994   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    2.3846   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    2.9163   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588    1.1350   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -3.1364    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235   -1.5536    1.8857 H   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  6  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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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
 33 40  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 37  3  1  0  0  0  0
 22  7  1  0  0  0  0
 32 26  1  0  0  0  0
 44 14  1  0  0  0  0
 36 26  1  0  0  0  0
 40 28  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  1  0  0  0
  7 50  1  6  0  0  0
  8 51  1  1  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  1  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 28 68  1  6  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  1  0  0  0
 31 72  1  0  0  0  0
 32 73  1  1  0  0  0
 33 74  1  1  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  1  0  0  0
 37 78  1  6  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])O[C@@]34\C(=C([H])/[C@@]5([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C6=C(\C([H])=C([H])/OC([H])([H])[C@]([H])(O[H])[C@]5([H])OC(=O)[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])=C([H])[C@@]([H])(C2([H])[H])[C@@]14[H])C(=O)OC6=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O13/c1-15-10-17-13-42-24(35)7-5-19-20(30(37)44-29(19)36)8-9-41-14-23(34)26(17)43-31(38)28(40-3)27(39-2)21-6-4-16-11-18-12-22(33)25(16)32(15,21)45-18/h4,6,8-10,16-18,21-23,25-28,33-34H,5,7,11-14H2,1-3H3/b9-8-,15-10-/t16-,17-,18+,21+,22+,23-,25-,26+,27+,28-,32-/m0/s1

> <INCHI_KEY>
FDSONACTBUTSIH-YZBUWDMISA-N

> <FORMULA>
C32H38O13

> <MOLECULAR_WEIGHT>
630.643

> <EXACT_MASS>
630.231241284

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.9975127484003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2Z,4S,15Z,19S,20R,23S,24R,25R,28R,30R,32R,33S)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.0^{1,25}.0^{4,20}.0^{10,14}.0^{28,33}]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.10143470233333542

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.761823095146543

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.342313586048732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.910660465101844

> <JCHEM_POLAR_SURFACE_AREA>
173.35

> <JCHEM_REFRACTIVITY>
154.9704

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2Z,4S,15Z,19S,20R,23S,24R,25R,28R,30R,32R,33S)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.0^{1,25}.0^{4,20}.0^{10,14}.0^{28,33}]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
   -1.9030    4.7344   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    3.7118   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    2.4656   -0.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7110    1.8929   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.7064   -2.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.5483   -1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.8251   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8046    1.6507    0.6699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5908    1.1765    1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.8990    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    1.5622   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    1.8570   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    1.5531   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    0.8172   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0849   -1.3217   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -2.2465   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.4441    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4854   -0.8134   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.0076   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -1.5191   -2.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -0.7575    0.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8905   -1.0643   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -2.2426    0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4792   -3.4368    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -3.1039    1.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1905   -3.6127    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -1.6307    1.4927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5953   -1.4419    2.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9851   -0.0402    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.8190    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.6893    0.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9076    1.5476   -0.5731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0256    2.3487   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    2.1582   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -2.1263    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -0.8050    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -1.8898    1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    0.2676    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    1.2617   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1757    2.3792   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    4.6082    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    4.9464   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    5.6575   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    2.6607    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    0.3094   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    2.6554    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    1.7523    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    2.9863    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    1.4268    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    2.4214   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    1.8962   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -2.0210   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.8532   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -2.9008    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -2.9105   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -2.1365   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -2.0473    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.0259    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.0278   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -1.5881   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.8311   -3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -2.5264   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -2.4819   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -3.8095   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.2800    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -3.6198    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -4.5394    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.4351    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -1.9069    3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    0.2693    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    1.5837    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.1711    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.8994   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    2.3846   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    2.9163   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588    1.1350   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -3.1364    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235   -1.5536    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 24  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 33 40  1  0
 15 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 37  3  1  0
 22  7  1  0
 32 26  1  0
 44 14  1  0
 36 26  1  0
 40 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  1
  7 50  1  6
  8 51  1  1
  9 52  1  0
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 12 55  1  0
 13 56  1  0
 16 57  1  0
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 17 59  1  0
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 21 61  1  0
 21 62  1  0
 22 63  1  1
 23 64  1  0
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 29 69  1  0
 29 70  1  0
 30 71  1  1
 31 72  1  0
 32 73  1  1
 33 74  1  1
 34 75  1  0
 35 76  1  0
 36 77  1  1
 37 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  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      -1.903   4.734  -0.336  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.124   3.712  -1.254  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.712   2.466  -0.750  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.711   1.893  -1.661  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.125   1.706  -2.862  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.557   1.548  -1.399  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.185   0.825  -0.414  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.805   1.651   0.670  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.591   1.177   1.945  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.301   1.899   0.406  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.604   1.562  -0.864  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.383   1.857  -1.880  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.656   1.553  -2.004  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.376   0.817  -0.991  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.149  -0.409  -0.572  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.085  -1.322  -1.078  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.515  -2.247  -0.047  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.825  -1.444   0.983  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.414  -1.299   2.081  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.610  -0.905   0.711  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.376  -1.462   0.444  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.337  -0.342   0.145  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.485  -0.813  -0.919  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.763  -1.008  -0.876  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.361  -1.519  -2.187  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.559  -0.758   0.323  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.890  -1.064  -0.121  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.383  -2.243   0.289  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.479  -3.437   0.257  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.353  -3.104   1.199  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.190  -3.613   0.721  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.387  -1.631   1.493  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.595  -1.442   2.425  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.985  -0.040   2.579  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.911   0.819   1.577  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.724   0.689   0.682  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.908   1.548  -0.573  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.026   2.349  -0.349  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.038   2.158  -1.265  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.805  -2.126   1.765  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.146  -0.805   0.450  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.251  -1.890   1.077  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.996   0.268   0.619  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.571   1.262  -0.227  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.176   2.379  -0.290  0.00  0.00           O+0
HETATM   46  H   UNK     0      -2.433   4.608   0.619  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.814   4.946  -0.229  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.343   5.657  -0.806  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.322   2.661   0.267  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.056   0.309  -0.926  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.328   2.655   0.618  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.087   1.752   2.569  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.538   2.986   0.571  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.904   1.427   1.236  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.965   2.421  -2.753  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.232   1.896  -2.917  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.593  -2.021  -1.834  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.298  -0.853  -1.652  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.303  -2.901   0.403  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.794  -2.910  -0.587  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.456  -2.136  -0.431  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.943  -2.047   1.272  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.009  -0.026   1.089  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.061  -1.028  -1.876  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.455  -1.588  -2.043  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.166  -0.831  -3.013  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.944  -2.526  -2.323  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.272  -2.482  -0.310  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.191  -3.809  -0.718  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.090  -4.280   0.713  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.552  -3.620   2.186  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.020  -4.539   1.036  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.530  -1.435   2.162  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.361  -1.907   3.388  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.355   0.269   3.564  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.672   1.584   1.413  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.934   1.171   1.240  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.043   0.899  -1.458  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.700   2.385  -2.299  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.824   2.916  -1.027  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.459   1.135  -1.174  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.856  -3.136   2.223  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.723  -1.554   1.886  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   37   49                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   22   50                                             
CONECT    8    7    9   10   51                                             
CONECT    9    8   52                                                       
CONECT   10    8   11   53   54                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   55                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   57   58                                             
CONECT   17   16   18   59   60                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   61   62                                             
CONECT   22   21   23    7   63                                             
CONECT   23   22   24   64                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   65   66   67                                             
CONECT   26   24   27   32   36                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   40   68                                             
CONECT   29   28   30   69   70                                             
CONECT   30   29   31   32   71                                             
CONECT   31   30   72                                                       
CONECT   32   30   33   26   73                                             
CONECT   33   32   34   40   74                                             
CONECT   34   33   35   75                                                  
CONECT   35   34   36   76                                                  
CONECT   36   35   37   26   77                                             
CONECT   37   36   38    3   78                                             
CONECT   38   37   39                                                       
CONECT   39   38   79   80   81                                             
CONECT   40   33   28   82   83                                             
CONECT   41   15   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   14                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
   -1.9030    4.7344   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    3.7118   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5908    1.1765    1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.8990    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    1.5622   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    1.8570   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    1.5531   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760    0.8172   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.4087   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0613   -1.0278   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -1.5881   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -0.8311   -3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -2.5264   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -2.4819   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -3.8095   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.2800    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -3.6198    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -4.5394    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.4351    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -1.9069    3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7235   -1.5536    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₃

Average Mass

630.6430 Da

Monoisotopic Mass

630.23124 Da

IUPAC Name

(1R,2Z,4S,15Z,19S,20R,23S,24R,25R,28R,30R,32R,33S)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.0^{1,25}.0^{4,20}.0^{10,14}.0^{28,33}]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C2C=CC3CC4CC(O)C3C2(O4)\C(C)=C/C2COC(=O)CCC3=C(\C=C/OCC(O)C2OC(=O)C1OC)C(=O)OC3=O

InChI Identifier

InChI=1S/C32H38O13/c1-15-10-17-13-42-24(35)7-5-19-20(30(37)44-29(19)36)8-9-41-14-23(34)26(17)43-31(38)28(40-3)27(39-2)21-6-4-16-11-18-12-22(33)25(16)32(15,21)45-18/h4,6,8-10,16-18,21-23,25-28,33-34H,5,7,11-14H2,1-3H3/b9-8-,15-10-

InChI Key

FDSONACTBUTSIH-YZBUWDMISA-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
Streptomyces	NPAtlas	3781918
Streptomyces sp. SK-1071	Bacteria	KNApSAcK

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

Tetracarboxylic acid or derivatives
Oxane
2-furanone
Dihydrofuran
Cyclic alcohol
Carboxylic acid anhydride
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.9	ALOGPS
logP	0.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	173.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	154.97 m³·mol⁻¹	ChemAxon
Polarizability	62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008688

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57260684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tomoda H, Iwata R, Takahashi Y, Iwai Y, Oiwa R, Omura S: Lustromycin, a new antibiotic produced by Streptomyces sp. J Antibiot (Tokyo). 1986 Sep;39(9):1205-10. doi: 10.7164/antibiotics.39.1205. [PubMed:3781918 ]

Showing NP-Card for Lustromycin (NP0021241)

MOL for NP0021241 (Lustromycin)

3D MOL for NP0021241 (Lustromycin)

3D SDF for NP0021241 (Lustromycin)

3D-SDF for NP0021241 (Lustromycin)

PDB for NP0021241 (Lustromycin)

3D PDB for NP0021241 (Lustromycin)

SMILES for NP0021241 (Lustromycin)

INCHI for NP0021241 (Lustromycin)

Structure for NP0021241 (Lustromycin)

3D Structure for NP0021241 (Lustromycin)