NP-MRD: Showing NP-Card for ({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid (NP0283000)

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Record Information

Version

2.0

Created at

2022-09-09 10:03:47 UTC

Updated at

2022-09-09 10:03:47 UTC

NP-MRD ID

NP0283000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid

Description

DA-27896 belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on DA-27896.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212042D          

 55 57  0  0  0  0            999 V2000
   15.8739    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2200    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0237   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8291   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1868   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308   -1.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    2.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    4.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0962    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9041    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633    6.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4528    4.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4857    4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9786    5.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    6.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    7.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240    6.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738    6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876    6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2094    5.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369    5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377    5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8767    4.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2807    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2821    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1021    2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548    4.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  2  0  0  0  0
 36 54  1  0  0  0  0
 26 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
    7.1013   -0.7829   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -1.1117   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -1.7490   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -2.6095   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -2.5631   -2.1422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1628   -1.3377   -2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -3.7209   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -4.0902   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -4.4022   -0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8021   -5.8714    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -3.4513    0.8827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4829   -3.9741    2.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -3.1470    0.5763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8370   -4.3917    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -2.3600   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -2.2862   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -2.4385   -2.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -2.0816   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -2.8317   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -1.0342    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -1.5526    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -2.8215    1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591   -0.7493    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564   -1.2913    3.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.5330    2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    1.0586    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    0.2709    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.9953   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.5868   -1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    2.4485   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    2.8395   -2.0872 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    2.6101   -3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    3.6343   -3.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    4.5105   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    3.5792   -4.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    3.2292    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    4.6694    0.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    5.2981    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    5.8324    2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    5.5105    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    5.3965    2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    5.8292    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    5.0741   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    4.0837   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    3.7606   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    3.3901    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.0805    1.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4832    1.4896    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    1.1999    1.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6763    0.9964    3.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -0.1247    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.6942    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -0.7961    2.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3910   -1.6673   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0381   -4.2009   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3811   -6.3032   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2083   -6.0376    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -2.5013    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9396    2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -2.4894    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -4.1723    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7305   -4.7672    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.7799   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9729    3.8347   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2473    0.4405    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    1.7490    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.6137    3.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.8028    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.0338    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
 47 46  1  0
 46 45  2  0
 45 44  1  0
 44 43  2  0
 43 42  1  0
 42 40  2  0
 40 41  1  0
 40 38  1  0
 38 39  2  0
 38 37  1  0
 37 36  1  0
 36 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 35  1  0
 33 34  2  0
 30 28  1  0
 28 29  2  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 25 23  2  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 20 18  1  0
 18 19  2  0
 18 16  1  0
 16 17  1  0
 16 15  2  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 52  1  0
 52 53  2  0
 52 51  1  0
 51 49  1  0
 49 50  1  0
 26 54  1  0
 54 55  2  0
 49 47  1  0
 54 36  1  0
 20 27  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 47 97  1  1
 46 96  1  0
 45 95  1  0
 44 94  1  0
 43 93  1  0
 42 92  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 37 88  1  0
 32 85  1  0
 32 86  1  0
 35 87  1  0
 25 84  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 22 80  1  0
 17 77  1  0
 17 78  1  0
 17 79  1  0
 15 76  1  0
 13 72  1  1
 14 73  1  0
 14 74  1  0
 14 75  1  0
 11 70  1  1
 12 71  1  0
  9 66  1  1
 10 67  1  0
 10 68  1  0
 10 69  1  0
  8 65  1  0
  7 64  1  0
  5 62  1  6
  6 63  1  0
  4 60  1  0
  4 61  1  0
  3 59  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 51103  1  0
 51104  1  0
 49101  1  6
 50102  1  0
M  END


  Mrv1652309092212042D          

 55 57  0  0  0  0            999 V2000
   15.8739    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2200    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0237   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8291   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1868   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308   -1.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    2.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8370    4.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0962    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9041    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633    6.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4528    4.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4857    4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9786    5.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    6.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    7.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240    6.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738    6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876    6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2094    5.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369    5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377    5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    4.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8767    4.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2807    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2821    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1021    2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548    4.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  2  0  0  0  0
 36 54  1  0  0  0  0
 26 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0283000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C=CC=CC=C(C)C(=O)NC2=C(SCC(O)=O)C(=O)C3=C(C=C(C)C(O)=C3C(=O)C(C)=CC(C)C(O)C(C)C=CC(O)CC=C(C)C(=O)CC1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)

> <INCHI_KEY>
ABYOOPVZTWKBKI-UHFFFAOYSA-N

> <FORMULA>
C42H49NO11S

> <MOLECULAR_WEIGHT>
775.91

> <EXACT_MASS>
775.302632576

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
82.83739020335146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid

> <JCHEM_LOGP>
4.780075000666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.465929154023608

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.21429116423153

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7504550547998338

> <JCHEM_POLAR_SURFACE_AREA>
215.59999999999997

> <JCHEM_REFRACTIVITY>
219.78070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      29.631   3.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.177   3.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.499   2.185   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.544   0.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.332  -0.040   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.178  -1.327   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      23.948  -0.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.435  -1.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.882  -1.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.774  -2.736   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.346  -0.924   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.911  -2.401   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.899  -0.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.151  -1.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.622   0.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.612   1.761   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.299   0.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.020   3.207   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.439   3.806   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.383   4.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.842   4.366   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.356   2.904   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.809   5.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.303   5.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.285   6.978   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.795   7.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.862   6.204   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.394   6.583   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.449   5.460   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.854   8.041   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      18.362   8.353   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0      18.846   9.815   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.354  10.126   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.838  11.588   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      21.379   8.976   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.840   9.212   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      16.760  10.517   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      17.921  11.556   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.996  12.788   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.252  12.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.614  13.787   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.765  12.847   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.351  12.895   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.870  12.563   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.282  11.895   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.524  10.907   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.509   9.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.817  10.474   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.181   8.245   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      29.637   8.748   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      28.524   6.726   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.527   5.151   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      30.057   4.982   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.289   8.851   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.251   9.989   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   54                                                  
CONECT   27   26   20   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37   54                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51    2   53                                                  
CONECT   53   52                                                            
CONECT   54   36   26   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₉NO₁₁S

Average Mass

775.9100 Da

Monoisotopic Mass

775.30263 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C=CC=CC=C(C)C(=O)NC2=C(SCC(O)=O)C(=O)C3=C(C=C(C)C(O)=C3C(=O)C(C)=CC(C)C(O)C(C)C=CC(O)CC=C(C)C(=O)CC1O)C2=O

InChI Identifier

InChI=1S/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)

InChI Key

ABYOOPVZTWKBKI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Quinone
Aryl ketone
Phenol
Vinylogous thioester
Cyclic carboximidic acid
Vinylogous acid
Ketone
Secondary alcohol
Thioenolether
Cyclic ketone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Sulfenyl compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72681725

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid (NP0283000)

MOL for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

3D MOL for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

3D SDF for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

3D-SDF for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

PDB for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

3D PDB for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

SMILES for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

INCHI for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

Structure for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)

3D Structure for NP0283000 (({4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl}sulfanyl)acetic acid)