NP-MRD: Showing NP-Card for Rubomycin F (NP0005370)

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Record Information

Version

2.0

Created at

2020-12-09 02:38:01 UTC

Updated at

2021-07-15 16:51:48 UTC

NP-MRD ID

NP0005370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubomycin F

Provided By

NPAtlas

Description

Rubomycin F is found in Streptomyces coeruleorubidus. It was first documented in 1992 (PMID: 1517164). Based on a literature review very few articles have been published on N-(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethoxycarboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

 76 80  0  0  0  0            999 V2000
    7.0821   -0.5706    3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -1.5486    3.7734 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4747   -2.3414    2.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -1.7310    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.4813    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -2.4781    0.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.9509   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1498   -0.9081    0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1253    0.4215   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1463    0.4816   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.4444   -0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2547    2.5184   -1.9788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1398    1.8417   -3.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6958    0.7364   -3.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.8302   -4.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    4.0593   -4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    2.6394   -5.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    1.3752   -3.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3155    0.4563   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8323    0.0201   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9031   -0.4140    2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -0.9181    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -1.3490    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.2944    4.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -1.7604    5.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445   -1.8052    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398   -1.8333    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -1.3997    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272   -0.9272    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3944    0.7184   -0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1322   -1.6028 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2363    0.2772   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.5739   -1.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1244   -2.0747   -1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -0.4884    3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3114   -0.9740    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -0.9204    4.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -2.1888    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.5322    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4443    3.3042   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -0.0961   -3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    3.9835   -5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    4.2095   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    4.9113   -4.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    0.4982   -3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    2.1471   -3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    0.1972   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.3185    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.7089    6.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -1.2464    5.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -2.8300    5.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518   -2.1551    4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5608   -2.2008    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368   -1.4090   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.0748   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.0555   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.3793   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -0.2544   -2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -2.1293   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -3.0559   -1.0210 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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 19 20  2  0  0  0  0
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 24 26  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
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 37 38  2  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42  7  1  0  0  0  0
 26 11  1  0  0  0  0
 36 29  1  0  0  0  0
 26 19  1  0  0  0  0
 37 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  6  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  1  0  0  0
 11 54  1  1  0  0  0
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 12 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
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 18 62  1  0  0  0  0
 21 63  1  0  0  0  0
 25 64  1  0  0  0  0
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 42 75  1  6  0  0  0
 43 76  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    7.0821   -0.5706    3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -1.5486    3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -2.3414    2.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -1.7310    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.4813    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -2.4781    0.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.9509   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1498   -0.9081    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.4215   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1463    0.4816   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.4444   -0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2547    2.5184   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.8417   -3.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7806    4.0593   -4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    2.6394   -5.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    1.3752   -3.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    0.9295   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.4563   -1.9029 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  1  0
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  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  9 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  7  1  0
 26 11  1  0
 36 29  1  0
 26 19  1  0
 37 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  6 49  1  0
  7 50  1  6
  8 51  1  0
  8 52  1  0
  9 53  1  1
 11 54  1  1
 12 55  1  0
 12 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 25 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 40 71  1  6
 41 72  1  0
 41 73  1  0
 41 74  1  0
 42 75  1  6
 43 76  1  0
M  END


  Mrv1652307012118023D          

 76 80  0  0  0  0            999 V2000
    7.0821   -0.5706    3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -1.5486    3.7734 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4747   -2.3414    2.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -1.7310    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.4813    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -2.4781    0.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.9509   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1498   -0.9081    0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1253    0.4215   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1463    0.4816   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.4444   -0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2547    2.5184   -1.9788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1398    1.8417   -3.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6958    0.7364   -3.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.8302   -4.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    4.0593   -4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    2.6394   -5.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    1.3752   -3.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9768    0.9295   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.4563   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.4589   -3.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    0.0201   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.0435    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.5077    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.5610    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.9616   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.4238    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -0.4140    2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -0.9181    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -1.3490    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.2944    4.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -1.7604    5.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445   -1.8052    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398   -1.8333    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -1.3997    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272   -0.9272    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.4742   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.5194   -1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    0.7184   -0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1322   -1.6028 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2363    0.2772   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.5739   -1.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1244   -2.0747   -1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -0.4884    3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    0.4206    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114   -0.9740    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -0.9204    4.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -2.1888    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.5322    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.8275   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -0.7467    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.2531    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    1.1924    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.9482    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.8453   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    3.3042   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -0.0961   -3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    3.9835   -5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    4.2095   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    4.9113   -4.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    0.4982   -3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    2.1471   -3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    0.1972   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.3185    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.7089    6.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -1.2464    5.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -2.8300    5.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518   -2.1551    4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5608   -2.2008    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368   -1.4090   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.0748   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.0555   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.3793   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -0.2544   -2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -2.1293   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -3.0559   -1.0210 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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42  7  1  0  0  0  0
 26 11  1  0  0  0  0
 36 29  1  0  0  0  0
 26 19  1  0  0  0  0
 37 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  6  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  1  0  0  0
 11 54  1  1  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 21 63  1  0  0  0  0
 25 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 40 71  1  6  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 42 75  1  6  0  0  0
 43 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(O[H])C3=C1C(=O)C1=C([H])C([H])=C([H])C(OC([H])([H])[H])=C1C3=O)[C@@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)OC([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C(=O)C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H33NO12/c1-5-41-29(38)31-16-9-19(42-12(2)24(16)33)43-18-11-30(39,13(3)32)10-15-21(18)28(37)23-22(26(15)35)25(34)14-7-6-8-17(40-4)20(14)27(23)36/h6-8,12,16,18-19,24,33,35,37,39H,5,9-11H2,1-4H3,(H,31,38)/t12-,16-,18-,19-,24+,30-/m0/s1

> <INCHI_KEY>
YMPKVNDJETUUPT-ILJARRERSA-N

> <FORMULA>
C30H33NO12

> <MOLECULAR_WEIGHT>
599.589

> <EXACT_MASS>
599.200275507

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.13961812113463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]carbamate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
3.1163670326666657

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.82270588970378

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.020810031842831

> <JCHEM_PKA_STRONGEST_BASIC>
-3.417351641809441

> <JCHEM_POLAR_SURFACE_AREA>
198.14999999999998

> <JCHEM_REFRACTIVITY>
148.70749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    7.0821   -0.5706    3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -1.5486    3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -2.3414    2.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -1.7310    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.4813    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -2.4781    0.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.9509   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1498   -0.9081    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.4215   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1463    0.4816   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.4444   -0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2547    2.5184   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.8417   -3.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6958    0.7364   -3.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.8302   -4.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    4.0593   -4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    2.6394   -5.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    1.3752   -3.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    0.9295   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.4563   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.4589   -3.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    0.0201   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.0435    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.5077    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.5610    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.9616   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.4238    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -0.4140    2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -0.9181    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -1.3490    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.2944    4.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -1.7604    5.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445   -1.8052    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398   -1.8333    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -1.3997    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272   -0.9272    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.4742   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.5194   -1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    0.7184   -0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1322   -1.6028 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2363    0.2772   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.5739   -1.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1244   -2.0747   -1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -0.4884    3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    0.4206    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114   -0.9740    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -0.9204    4.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -2.1888    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.5322    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.8275   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -0.7467    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.2531    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    1.1924    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.9482    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.8453   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    3.3042   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -0.0961   -3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    3.9835   -5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    4.2095   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    4.9113   -4.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    0.4982   -3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    2.1471   -3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    0.1972   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.3185    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.7089    6.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -1.2464    5.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -2.8300    5.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518   -2.1551    4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5608   -2.2008    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368   -1.4090   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.0748   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.0555   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.3793   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -0.2544   -2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -2.1293   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -3.0559   -1.0210 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  9 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  7  1  0
 26 11  1  0
 36 29  1  0
 26 19  1  0
 37 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  6 49  1  0
  7 50  1  6
  8 51  1  0
  8 52  1  0
  9 53  1  1
 11 54  1  1
 12 55  1  0
 12 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 25 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 40 71  1  6
 41 72  1  0
 41 73  1  0
 41 74  1  0
 42 75  1  6
 43 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.082  -0.571   3.040  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.150  -1.549   3.773  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.475  -2.341   2.840  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.633  -1.731   1.907  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.542  -0.481   1.988  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.927  -2.478   0.930  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.021  -1.951  -0.066  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.150  -0.908   0.544  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.125   0.422  -0.152  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.146   0.482  -1.145  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.209   1.444  -0.879  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.255   2.518  -1.979  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.140   1.842  -3.285  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.696   0.736  -3.437  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.037   2.830  -4.370  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.781   4.059  -4.374  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.842   2.639  -5.250  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.544   1.375  -3.294  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.977   0.930  -1.965  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.316   0.456  -1.903  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.045   0.459  -3.060  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.832   0.020  -0.719  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.036   0.044   0.424  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.732   0.508   0.346  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.901   0.561   1.405  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.187   0.962  -0.873  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.604  -0.424   1.684  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.903  -0.414   2.741  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.974  -0.918   1.808  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.455  -1.349   3.030  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.604  -1.294   4.130  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.170  -1.760   5.367  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.745  -1.805   3.092  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.540  -1.833   1.966  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.043  -1.400   0.759  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.727  -0.927   0.663  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.216  -0.474  -0.621  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.965  -0.519  -1.593  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.394   0.718  -0.599  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.830  -0.132  -1.603  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.236   0.277  -1.980  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.800  -1.574  -1.263  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.124  -2.075  -1.208  0.00  0.00           O+0
HETATM   44  H   UNK     0       8.058  -0.488   3.557  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.630   0.421   2.936  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.311  -0.974   2.014  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.506  -0.920   4.416  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.825  -2.189   4.386  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.120  -3.532   0.980  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.308  -2.828  -0.272  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.355  -0.747   1.614  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.061  -1.253   0.540  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.867   1.192   0.603  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.478   1.948   0.082  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.298   2.845  -2.081  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.444   3.304  -1.675  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.210  -0.096  -3.223  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.595   3.983  -5.152  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.262   4.210  -3.362  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.128   4.911  -4.621  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.708   0.498  -3.984  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.265   2.147  -3.676  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.936   0.197  -3.261  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.017   0.319   2.319  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.467  -1.709   6.193  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.146  -1.246   5.563  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.467  -2.830   5.159  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.152  -2.155   4.051  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.561  -2.201   2.050  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.637  -1.409  -0.135  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.192   0.075  -2.506  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.933  -0.056  -1.181  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.346   1.379  -2.075  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.578  -0.254  -2.916  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.358  -2.129  -2.144  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.111  -3.056  -1.021  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   49                                                  
CONECT    7    6    8   42   50                                             
CONECT    8    7    9   51   52                                             
CONECT    9    8   10   39   53                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   26   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   15   18                                             
CONECT   14   13   57                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15   58   59   60                                             
CONECT   17   15                                                            
CONECT   18   13   19   61   62                                             
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   63                                                       
CONECT   22   20   23   37                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   64                                                       
CONECT   26   24   11   19                                                  
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   65   66   67                                             
CONECT   33   30   34   68                                                  
CONECT   34   33   35   69                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   37   29                                                  
CONECT   37   36   38   22                                                  
CONECT   38   37                                                            
CONECT   39    9   40                                                       
CONECT   40   39   41   42   71                                             
CONECT   41   40   72   73   74                                             
CONECT   42   40   43    7   75                                             
CONECT   43   42   76                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   21                                                            
CONECT   64   25                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   41                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    7.0821   -0.5706    3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -1.5486    3.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -2.3414    2.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -1.7310    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.4813    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -2.4781    0.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.9509   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1498   -0.9081    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.4215   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1463    0.4816   -1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.4444   -0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2547    2.5184   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.8417   -3.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6958    0.7364   -3.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.8302   -4.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    4.0593   -4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    2.6394   -5.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    1.3752   -3.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    0.9295   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.4563   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.4589   -3.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    0.0201   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.0435    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.5077    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.5610    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.9616   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.4238    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -0.4140    2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -0.9181    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -1.3490    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.2944    4.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -1.7604    5.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445   -1.8052    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398   -1.8333    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -1.3997    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272   -0.9272    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -0.4742   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.5194   -1.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    0.7184   -0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1322   -1.6028 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2363    0.2772   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -1.5739   -1.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1244   -2.0747   -1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -0.4884    3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    0.4206    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114   -0.9740    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -0.9204    4.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -2.1888    4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.5322    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.8275   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -0.7467    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.2531    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    1.1924    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.9482    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.8453   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    3.3042   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -0.0961   -3.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    3.9835   -5.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    4.2095   -3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    4.9113   -4.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    0.4982   -3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    2.1471   -3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    0.1972   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    0.3185    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.7089    6.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461   -1.2464    5.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -2.8300    5.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1518   -2.1551    4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5608   -2.2008    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368   -1.4090   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.0748   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.0555   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.3793   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -0.2544   -2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -2.1293   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109   -3.0559   -1.0210 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
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethoxycarboximidate	Generator

Chemical Formula

C₃₀H₃₃NO₁₂

Average Mass

599.5890 Da

Monoisotopic Mass

599.20028 Da

IUPAC Name

ethyl N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]carbamate

Traditional Name

ethyl N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]carbamate

CAS Registry Number

Not Available

SMILES

CCOC(=O)NC1CC(O[C@H]2C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2OC)C4=O)C(C)=O)OC(C)C1O

InChI Identifier

InChI=1S/C30H33NO12/c1-5-41-29(38)31-16-9-19(42-12(2)24(16)33)43-18-11-30(39,13(3)32)10-15-21(18)28(37)23-22(26(15)35)25(34)14-7-6-8-17(40-4)20(14)27(23)36/h6-8,12,16,18-19,24,33,35,37,39H,5,9-11H2,1-4H3,(H,31,38)/t12?,16?,18-,19?,24?,30-/m0/s1

InChI Key

YMPKVNDJETUUPT-ILJARRERSA-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 coeruleorubidus	NPAtlas	1517164

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	1.99	ALOGPS
logP	3.12	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.71 m³·mol⁻¹	ChemAxon
Polarizability	61.14 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA017273

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fomichova EV, Fedorova GB, Potapova NP, Katrukha GS: Isolation and identification of new anthracycline antibiotics, rubomycins F and H. J Antibiot (Tokyo). 1992 Jul;45(7):1185-6. doi: 10.7164/antibiotics.45.1185. [PubMed:1517164 ]

Showing NP-Card for Rubomycin F (NP0005370)

MOL for NP0005370 (Rubomycin F)

3D MOL for NP0005370 (Rubomycin F)

3D SDF for NP0005370 (Rubomycin F)

3D-SDF for NP0005370 (Rubomycin F)

PDB for NP0005370 (Rubomycin F)

3D PDB for NP0005370 (Rubomycin F)

SMILES for NP0005370 (Rubomycin F)

INCHI for NP0005370 (Rubomycin F)

Structure for NP0005370 (Rubomycin F)

3D Structure for NP0005370 (Rubomycin F)