NP-MRD: Showing NP-Card for Nocardicyclin A (NP0023566)

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Record Information

Version

2.0

Created at

2021-01-06 08:37:56 UTC

Updated at

2021-07-15 17:42:06 UTC

NP-MRD ID

NP0023566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocardicyclin A

Provided By

NPAtlas

Description

Nocardicyclin A is found in Nocardia pseudobrasiliensis and Nocardia pseudobrasiliensis IFM 0624 (JCM 9894). Nocardicyclin A was first documented in 1997 (PMID: 9402986). Based on a literature review very few articles have been published on Nocardicyclin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108193D          

 77 81  0  0  0  0            999 V2000
    8.5092    2.1786   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    1.6589   -0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.4935   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    3.8317   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    4.6723    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    4.2210    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    5.1179    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    2.8724    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    2.0090   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.5870   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.1509   -0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0270    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.3173   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.8444    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.0157    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.3685    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.1567    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.8861    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    2.3081    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5486   -3.4997    1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7244    5.7118    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    5.0797    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -1.9902   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.0493    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9802    0.0184   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    0.9757   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0914    4.0425   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    3.0222   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    3.3379    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    1.8511    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    2.2901    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.5993    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721   -0.1635   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955    0.1787   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.6098   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -3.6114   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393   -2.6367   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3330   -2.9521    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -4.3631    3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4523   -2.9823    3.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -5.7158    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0972   -5.1450    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
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 21 35  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
  9  3  1  0  0  0  0
 18 12  1  0  0  0  0
 34 23  1  0  0  0  0
 19  8  1  0  0  0  0
 41 14  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
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
 13 49  1  0  0  0  0
 17 50  1  0  0  0  0
 21 51  1  1  0  0  0
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M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    8.5092    2.1786   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    1.6589   -0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.4935   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    3.8317   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    4.6723    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    4.2210    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    5.1179    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    2.8724    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    2.0090   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.5870   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.1509   -0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1202   -1.3173   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8901   -1.0157    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.3685    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.1567    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6964    2.3081    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  2  0
  9  3  1  0
 18 12  1  0
 34 23  1  0
 19  8  1  0
 41 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
 13 49  1  0
 17 50  1  0
 21 51  1  1
 23 52  1  1
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  6
 31 65  1  0
 32 66  1  6
 33 67  1  0
 33 68  1  0
 33 69  1  0
 35 70  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
M  END


  Mrv1652307042108193D          

 77 81  0  0  0  0            999 V2000
    8.5092    2.1786   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    1.6589   -0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.4935   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    3.8317   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    4.6723    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    4.2210    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    5.1179    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    2.8724    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    2.0090   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.5870   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.1509   -0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0270    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.3173   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.8444    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.0157    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.3685    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.1567    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.8861    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    2.3081    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    3.0673    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.5071    1.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3412   -1.4214    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -0.6392    0.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5064    0.4299   -0.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8631    0.9440   -1.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7172    1.6471   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.9468   -0.2876 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5002    3.1196   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    1.5971    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -0.1953   -1.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8850   -0.2332   -0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -1.4937   -1.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9910   -2.6754   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.5013    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.9392    1.5868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5486   -3.4997    1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -3.9145    3.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -3.8090    0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5314   -5.1800    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -3.9883   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -3.2645    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -4.0124   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    1.3752   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    2.7445   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    2.9497   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943    4.2358   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244    5.7118    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    5.0797    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -1.9902   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.0493    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.9059    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.2195    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    1.2535   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.0184   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    0.9757   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.9304   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    2.5156   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    4.0425   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    3.0222   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    3.3379    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    1.8511    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    2.2901    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.5993    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721   -0.1635   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955    0.1787   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.6098   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -3.6114   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393   -2.6367   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -2.6031   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -2.9521    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -4.3631    3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -4.5428    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -2.9823    3.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -5.7158    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -5.7798    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -5.1450    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -3.4783   -1.3331 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 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
 32 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
  9  3  1  0  0  0  0
 18 12  1  0  0  0  0
 34 23  1  0  0  0  0
 19  8  1  0  0  0  0
 41 14  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
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
 13 49  1  0  0  0  0
 17 50  1  0  0  0  0
 21 51  1  1  0  0  0
 23 52  1  1  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  6  0  0  0
 31 65  1  0  0  0  0
 32 66  1  6  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 35 70  1  1  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(OC([H])([H])[H])C2=C1C(=O)C1=C(O[H])C3=C(C([H])=C1C2=O)C(=O)[C@@](O[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]3([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO11/c1-12-26(36)29(2,31(4)5)11-17(41-12)42-25-19-14(27(37)30(3,38)28(25)40-7)10-13-18(23(19)34)24(35)20-15(32)8-9-16(39-6)21(20)22(13)33/h8-10,12,17,25-26,28,32,34,36,38H,11H2,1-7H3/t12-,17-,25+,26+,28+,29-,30-/m0/s1

> <INCHI_KEY>
VOWLRGXRNLYFMV-BSDPKGMPSA-N

> <FORMULA>
C30H35NO11

> <MOLECULAR_WEIGHT>
585.606

> <EXACT_MASS>
585.221010951

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.544168818257546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-4-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-2,5,7-trihydroxy-3,10-dimethoxy-2-methyl-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.0184401425907796

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.823431353900444

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.038263841840802

> <JCHEM_PKA_STRONGEST_BASIC>
7.967743518517294

> <JCHEM_POLAR_SURFACE_AREA>
172.29

> <JCHEM_REFRACTIVITY>
149.0943

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-4-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-2,5,7-trihydroxy-3,10-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    8.5092    2.1786   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    1.6589   -0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.4935   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    3.8317   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    4.6723    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    4.2210    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    5.1179    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    2.8724    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    2.0090   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.5870   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.1509   -0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0270    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.3173   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.8444    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.0157    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.3685    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.1567    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.8861    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    2.3081    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    3.0673    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.5071    1.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3412   -1.4214    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -0.6392    0.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5064    0.4299   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    0.9440   -1.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7172    1.6471   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.9468   -0.2876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    3.1196   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    1.5971    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -0.1953   -1.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8850   -0.2332   -0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -1.4937   -1.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9910   -2.6754   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.5013    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.9392    1.5868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5486   -3.4997    1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -3.9145    3.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -3.8090    0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5314   -5.1800    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -3.9883   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -3.2645    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -4.0124   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    1.3752   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    2.7445   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    2.9497   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943    4.2358   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244    5.7118    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    5.0797    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -1.9902   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.0493    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.9059    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.2195    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    1.2535   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.0184   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    0.9757   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.9304   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    2.5156   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    4.0425   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    3.0222   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    3.3379    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    1.8511    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    2.2901    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.5993    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721   -0.1635   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955    0.1787   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.6098   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -3.6114   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393   -2.6367   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -2.6031   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -2.9521    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -4.3631    3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -4.5428    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -2.9823    3.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -5.7158    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -5.7798    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -5.1450    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -3.4783   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  2  0
  9  3  1  0
 18 12  1  0
 34 23  1  0
 19  8  1  0
 41 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
 13 49  1  0
 17 50  1  0
 21 51  1  1
 23 52  1  1
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  6
 31 65  1  0
 32 66  1  6
 33 67  1  0
 33 68  1  0
 33 69  1  0
 35 70  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  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       8.509   2.179  -1.158  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.234   1.659  -0.837  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.238   2.494  -0.365  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.491   3.832  -0.207  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.528   4.672   0.255  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.250   4.221   0.589  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.326   5.118   1.049  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.999   2.872   0.428  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.993   2.009  -0.048  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.673   0.587  -0.200  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.616  -0.151  -0.638  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.367   0.027   0.122  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.120  -1.317  -0.041  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.868  -1.844   0.268  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.890  -1.016   0.733  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.127   0.369   0.907  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.141   1.157   1.368  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.377   0.886   0.596  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.696   2.308   0.748  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.799   3.067   1.175  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.483  -1.507   1.080  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.341  -1.421   0.013  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.466  -0.639   0.211  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.506   0.430  -0.841  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.863   0.944  -1.180  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.717   1.647  -2.547  0.00  0.00           C+0
HETATM   27  N   UNK     0      -4.355   1.947  -0.288  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.500   3.120  -0.351  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.473   1.597   1.083  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.799  -0.195  -1.409  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.885  -0.233  -0.531  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.050  -1.494  -1.216  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.991  -2.675  -1.377  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.567  -1.501   0.111  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.351  -2.939   1.587  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.549  -3.500   1.951  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.554  -3.914   3.293  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.287  -3.809   0.520  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.531  -5.180   1.112  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.570  -3.988  -0.565  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.599  -3.264   0.103  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.491  -4.012  -0.395  0.00  0.00           O+0
HETATM   43  H   UNK     0       9.228   1.375  -1.417  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.871   2.744  -0.255  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.419   2.950  -1.968  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.494   4.236  -0.460  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.724   5.712   0.378  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.413   5.080   1.337  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.869  -1.990  -0.404  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.072   2.049   1.592  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.861  -0.906   1.924  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.442  -0.220   1.223  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.841   1.254  -0.506  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.980   0.018  -1.749  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.100   0.976  -3.372  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.685   1.930  -2.761  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.403   2.516  -2.568  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.091   4.043  -0.563  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.658   3.022  -1.063  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.005   3.338   0.641  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.560   1.851   1.687  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.256   2.290   1.521  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.809   0.599   1.335  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.272  -0.164  -2.430  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.696   0.179  -0.929  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.174  -1.610  -1.865  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.420  -3.611  -1.266  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.339  -2.637  -2.443  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.862  -2.603  -0.709  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.333  -2.952   2.460  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.529  -4.363   3.566  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.695  -4.543   3.545  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.452  -2.982   3.892  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.200  -5.716   0.383  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.400  -5.780   1.174  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.097  -5.145   2.058  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.178  -3.478  -1.333  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   48                                                       
CONECT    8    6    9   19                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   50                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19                                                            
CONECT   21   15   22   35   51                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   34   52                                             
CONECT   24   23   25   53   54                                             
CONECT   25   24   26   27   30                                             
CONECT   26   25   55   56   57                                             
CONECT   27   25   28   29                                                  
CONECT   28   27   58   59   60                                             
CONECT   29   27   61   62   63                                             
CONECT   30   25   31   32   64                                             
CONECT   31   30   65                                                       
CONECT   32   30   33   34   66                                             
CONECT   33   32   67   68   69                                             
CONECT   34   32   23                                                       
CONECT   35   21   36   38   70                                             
CONECT   36   35   37                                                       
CONECT   37   36   71   72   73                                             
CONECT   38   35   39   40   41                                             
CONECT   39   38   74   75   76                                             
CONECT   40   38   77                                                       
CONECT   41   38   42   14                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49   13                                                            
CONECT   50   17                                                            
CONECT   51   21                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
    8.5092    2.1786   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    1.6589   -0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.4935   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    3.8317   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    4.6723    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    4.2210    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    5.1179    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    2.8724    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    2.0090   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.5870   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -0.1509   -0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0270    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.3173   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.8444    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -1.0157    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.3685    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.1567    1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.8861    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    2.3081    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    3.0673    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.5071    1.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3412   -1.4214    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -0.6392    0.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5064    0.4299   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    0.9440   -1.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7172    1.6471   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.9468   -0.2876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    3.1196   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    1.5971    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -0.1953   -1.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8850   -0.2332   -0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -1.4937   -1.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9910   -2.6754   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.5013    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.9392    1.5868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5486   -3.4997    1.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -3.9145    3.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -3.8090    0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5314   -5.1800    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -3.9883   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -3.2645    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -4.0124   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    1.3752   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    2.7445   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    2.9497   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943    4.2358   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244    5.7118    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    5.0797    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -1.9902   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.0493    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -0.9059    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.2195    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    1.2535   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.0184   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    0.9757   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.9304   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    2.5156   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    4.0425   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    3.0222   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    3.3379    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    1.8511    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557    2.2901    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.5993    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721   -0.1635   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6955    0.1787   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -1.6098   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -3.6114   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393   -2.6367   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -2.6031   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -2.9521    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -4.3631    3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -4.5428    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -2.9823    3.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -5.7158    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -5.7798    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -5.1450    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -3.4783   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₅NO₁₁

Average Mass

585.6060 Da

Monoisotopic Mass

585.22101 Da

IUPAC Name

(2R,3R,4R)-4-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-2,5,7-trihydroxy-3,10-dimethoxy-2-methyl-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione

Traditional Name

(2R,3R,4R)-4-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-2,5,7-trihydroxy-3,10-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](O[C@H]2C[C@@](C)([C@H](O)[C@H](C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(OC)C=CC(O)=C4C(=O)C3=C2O)C(=O)[C@]1(C)O

InChI Identifier

InChI=1S/C30H35NO11/c1-12-26(36)29(2,31(4)5)11-17(41-12)42-25-19-14(27(37)30(3,38)28(25)40-7)10-13-18(23(19)34)24(35)20-15(32)8-9-16(39-6)21(20)22(13)33/h8-10,12,17,25-26,28,32,34,36,38H,11H2,1-7H3/t12-,17-,25+,26+,28+,29-,30-/m0/s1

InChI Key

VOWLRGXRNLYFMV-BSDPKGMPSA-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
Nocardia pseudobrasiliensis	NPAtlas	9402986
Nocardia pseudobrasiliensis IFM 0624 (JCM 9894)	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.36	ALOGPS
logP	2.02	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.09 m³·mol⁻¹	ChemAxon
Polarizability	60.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019985

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016065

Chemspider ID

2334371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3075728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka Y, Grafe U, Yazawa K, Mikami Y, Ritzau M: Nocardicyclins A and B: new anthracycline antibiotics produced by Nocardia pseudobrasiliensis. J Antibiot (Tokyo). 1997 Oct;50(10):822-7. doi: 10.7164/antibiotics.50.822. [PubMed:9402986 ]

Showing NP-Card for Nocardicyclin A (NP0023566)

MOL for NP0023566 (Nocardicyclin A)

3D MOL for NP0023566 (Nocardicyclin A)

3D SDF for NP0023566 (Nocardicyclin A)

3D-SDF for NP0023566 (Nocardicyclin A)

PDB for NP0023566 (Nocardicyclin A)

3D PDB for NP0023566 (Nocardicyclin A)

SMILES for NP0023566 (Nocardicyclin A)

INCHI for NP0023566 (Nocardicyclin A)

Structure for NP0023566 (Nocardicyclin A)

3D Structure for NP0023566 (Nocardicyclin A)