NP-MRD: Showing NP-Card for Amidepsine I (NP0008882)

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Record Information

Version

2.0

Created at

2020-12-09 06:22:35 UTC

Updated at

2021-07-15 17:01:42 UTC

NP-MRD ID

NP0008882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amidepsine I

Provided By

NPAtlas

Description

Amidepsine I is found in Humicola. Based on a literature review very few articles have been published on (2S)-2-({[4-(2-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy)-2-hydroxy-6-methylphenyl](hydroxy)methylidene}amino)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120293D          

 93 96  0  0  0  0            999 V2000
  -11.2132    3.3812   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    3.7507    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277    3.4785    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794    2.8748   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1369    2.5956   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    1.9537   -2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718    2.9230   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    2.6603   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    2.9887    0.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    2.0607   -1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    1.8578   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    2.7650   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    2.5433   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    3.5762   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.3949   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.1302   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.5332   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    1.5264    0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    1.2394    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.1093    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.1731    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -1.4254    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    0.6800    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    0.4586    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667    1.4065   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.5366    0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -0.4377    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6843   -0.3764    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717   -1.6560   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404   -2.5225   -0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -1.8667   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.8477   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    2.7516   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    2.0753   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.4545   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.7072    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -1.7727    0.5806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8070   -1.7809    1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -2.6030    2.6526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1516   -2.8044    4.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9461   -3.6002    4.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -3.9692    1.9971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9649   -4.0959    1.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -4.1395    1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5721   -3.8762    1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -3.1157    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5973   -3.6061   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -3.9159   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -4.4358   -3.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -3.7484   -2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.7037   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    3.5253    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    3.8825    2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1533    3.8049    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0790    2.2929   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2750    3.6414   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8201    3.9144   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1829    2.6191   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5107    1.6871   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    1.0128   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046    2.6106   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    3.6891   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    3.4982   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    4.5875   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    3.4525   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.5665    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -1.8599    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.1439    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.1650    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -1.3711    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497    0.4683   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126   -0.7765    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -0.9397    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132    0.7014    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4717   -1.5706   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    3.5593   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    2.9719   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -1.6978    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -2.1262    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -3.2955    3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.8041    4.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -4.3332    5.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -4.7700    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -4.5407    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -5.1493    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -4.0688    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -3.0435   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -5.5553   -3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -4.0768   -3.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -4.1949   -4.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -0.0217   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171    4.3170    2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660    4.2796    2.1087 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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 40 41  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 35 51  2  0  0  0  0
  7 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54  3  1  0  0  0  0
 51 11  1  0  0  0  0
 34 19  1  0  0  0  0
 46 37  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  4 58  1  0  0  0  0
  6 59  1  0  0  0  0
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  6 61  1  0  0  0  0
 12 62  1  0  0  0  0
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 20 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
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 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 31 75  1  0  0  0  0
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 34 77  1  0  0  0  0
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 39 79  1  1  0  0  0
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 44 85  1  6  0  0  0
 45 86  1  0  0  0  0
 46 87  1  6  0  0  0
 49 88  1  0  0  0  0
 49 89  1  0  0  0  0
 49 90  1  0  0  0  0
 51 91  1  0  0  0  0
 53 92  1  0  0  0  0
 54 93  1  0  0  0  0
M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
  -11.2132    3.3812   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    3.7507    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277    3.4785    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794    2.8748   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1369    2.5956   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    1.9537   -2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718    2.9230   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    2.6603   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    2.9887    0.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    2.0607   -1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    1.8578   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    2.7650   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    2.5433   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    3.5762   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.3949   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.1302   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.5332   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    1.5264    0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    1.2394    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.1093    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.1731    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -1.4254    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    0.6800    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    0.4586    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667    1.4065   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.5366    0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -0.4377    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6843   -0.3764    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717   -1.6560   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6970   -1.8667   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.8477   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    2.7516   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8070   -1.7809    1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9649   -4.0959    1.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -4.1395    1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5721   -3.8762    1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -3.1157    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5973   -3.6061   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -3.9159   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -4.4358   -3.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -3.7484   -2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.7037   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    3.5253    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    3.8825    2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120293D          

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M  END
> <DATABASE_ID>
NP0008882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C(C([H])=C(OC(=O)C2=C(C([H])=C(OC(=O)C3=C(C([H])=C(OC([H])([H])[H])C([H])=C3O[H])C([H])([H])[H])C([H])=C2O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])=C1O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H39NO17/c1-14-8-20(11-22(40)26(14)32(44)37-17(4)33(45)46)51-35(48)28-16(3)9-21(52-34(47)27-15(2)7-19(49-6)10-23(27)41)12-24(28)53-36-31(50-18(5)39)30(43)29(42)25(13-38)54-36/h7-12,17,25,29-31,36,38,40-43H,13H2,1-6H3,(H,37,44)(H,45,46)/t17-,25+,29+,30-,31+,36+/m0/s1

> <INCHI_KEY>
RBFOMTAWEHHDSX-SBCZIEDESA-N

> <FORMULA>
C36H39NO17

> <MOLECULAR_WEIGHT>
757.698

> <EXACT_MASS>
757.2217988

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
76.82655165602536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-(2-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy)-2-hydroxy-6-methylphenyl]formamido}propanoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
4.362134806333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.789346056252468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.119041779213646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092992155747

> <JCHEM_POLAR_SURFACE_AREA>
274.13999999999993

> <JCHEM_REFRACTIVITY>
183.04279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-(2-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy)-2-hydroxy-6-methylphenyl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
  -11.2132    3.3812   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959    3.7507    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277    3.4785    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794    2.8748   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1369    2.5956   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    1.9537   -2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718    2.9230   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    2.6603   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    2.9887    0.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    2.0607   -1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    1.8578   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    2.7650   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    2.5433   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    3.5762   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.3949   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.1302   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.5332   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    1.5264    0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    1.2394    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.1093    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.1731    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -1.4254    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    0.6800    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    0.4586    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667    1.4065   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.5366    0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -0.4377    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6843   -0.3764    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717   -1.6560   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404   -2.5225   -0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -1.8667   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    1.8477   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    2.7516   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    2.0753   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.4545   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.7072    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -1.7727    0.5806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8070   -1.7809    1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -2.6030    2.6526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1516   -2.8044    4.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -3.6002    4.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -3.9692    1.9971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9649   -4.0959    1.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -4.1395    1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5721   -3.8762    1.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -3.1157    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5973   -3.6061   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -3.9159   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -4.4358   -3.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -3.7484   -2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.7037   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    3.5253    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    3.8825    2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1533    3.8049    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0790    2.2929   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2750    3.6414   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8201    3.9144   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1829    2.6191   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5107    1.6871   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    1.0128   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046    2.6106   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    3.6891   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    3.4982   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    4.5875   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    3.4525   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.5665    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -1.8599    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.1439    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.1650    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -1.3711    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497    0.4683   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126   -0.7765    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -0.9397    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132    0.7014    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4717   -1.5706   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    3.5593   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    2.9719   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -1.6978    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -2.1262    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -3.2955    3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.8041    4.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -4.3332    5.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -4.7700    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -4.5407    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -5.1493    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -4.0688    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -3.0435   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -5.5553   -3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -4.0768   -3.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -4.1949   -4.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -0.0217   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171    4.3170    2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660    4.2796    2.1087 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  2  0
 15 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 35 51  2  0
  7 52  1  0
 52 53  1  0
 52 54  2  0
 54  3  1  0
 51 11  1  0
 34 19  1  0
 46 37  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  6 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 20 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 26 70  1  0
 27 71  1  6
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 33 76  1  0
 34 77  1  0
 37 78  1  1
 39 79  1  1
 40 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  6
 49 88  1  0
 49 89  1  0
 49 90  1  0
 51 91  1  0
 53 92  1  0
 54 93  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     -11.213   3.381  -0.789  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.396   3.751   0.306  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.028   3.478   0.202  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.479   2.875  -0.916  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.137   2.596  -1.046  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.651   1.954  -2.268  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.272   2.923  -0.025  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.837   2.660  -0.090  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.110   2.989   0.880  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.232   2.061  -1.179  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.859   1.858  -1.135  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.940   2.765  -1.620  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.582   2.543  -1.567  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.354   3.576  -2.113  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.077   1.395  -1.021  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.371   1.130  -0.951  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.967   0.533  -1.884  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.130   1.526   0.141  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.504   1.239   0.147  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.997   0.109   0.742  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.381  -0.173   0.744  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.805  -1.425   1.424  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.263   0.680   0.150  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.683   0.459   0.109  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.367   1.407  -0.519  0.00  0.00           O+0
HETATM   26  N   UNK     0       8.502  -0.537   0.585  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.962  -0.438   0.352  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.684  -0.376   1.685  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.372  -1.656  -0.366  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.540  -2.523  -0.660  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.697  -1.867  -0.732  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.764   1.848  -0.466  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.646   2.752  -1.090  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.417   2.075  -0.441  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.970   0.455  -0.522  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.428  -0.707   0.029  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.129  -1.773   0.581  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.807  -1.781   1.960  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.706  -2.603   2.653  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.152  -2.804   4.046  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.946  -3.600   4.834  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.805  -3.969   1.997  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.965  -4.096   1.246  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.590  -4.139   1.118  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.572  -3.876   1.827  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.684  -3.116   0.007  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.597  -3.606  -0.955  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.124  -3.916  -2.216  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.956  -4.436  -3.321  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.112  -3.748  -2.461  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.318   0.704  -0.589  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.810   3.525   1.093  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.975   3.882   2.167  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.153   3.805   1.223  0.00  0.00           C+0
HETATM   55  H   UNK     0     -11.079   2.293  -1.016  0.00  0.00           H+0
HETATM   56  H   UNK     0     -12.275   3.641  -0.617  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.820   3.914  -1.681  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.183   2.619  -1.724  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.511   1.687  -2.932  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.138   1.013  -2.006  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.005   2.611  -2.877  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.350   3.689  -2.059  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.281   3.498  -1.482  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.072   4.588  -1.883  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.554   3.453  -3.176  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.300  -0.567   1.211  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.879  -1.860   1.927  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.443  -1.144   2.279  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.246  -2.165   0.765  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.242  -1.371   1.095  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.150   0.468  -0.238  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.713  -0.777   1.569  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.167  -0.940   2.469  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.813   0.701   1.955  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.472  -1.571  -0.150  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.258   3.559  -1.513  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.030   2.972  -0.914  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.229  -1.698   0.559  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.712  -2.126   2.703  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.161  -3.296   3.963  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.003  -1.804   4.531  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.425  -4.333   5.277  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.844  -4.770   2.786  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.685  -4.541   1.789  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.563  -5.149   0.649  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.352  -4.069   1.241  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.340  -3.043  -0.417  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.939  -5.555  -3.263  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.005  -4.077  -3.292  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.490  -4.195  -4.308  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.027  -0.022  -0.201  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.317   4.317   2.990  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.566   4.280   2.109  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   59   60   61                                             
CONECT    7    5    8   52                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13   62                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   63   64   65                                             
CONECT   15   13   16   35                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   67   68   69                                             
CONECT   23   21   24   32                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   70                                                  
CONECT   27   26   28   29   71                                             
CONECT   28   27   72   73   74                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   75                                                       
CONECT   32   23   33   34                                                  
CONECT   33   32   76                                                       
CONECT   34   32   19   77                                                  
CONECT   35   15   36   51                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46   78                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   42   79                                             
CONECT   40   39   41   80   81                                             
CONECT   41   40   82                                                       
CONECT   42   39   43   44   83                                             
CONECT   43   42   84                                                       
CONECT   44   42   45   46   85                                             
CONECT   45   44   86                                                       
CONECT   46   44   47   37   87                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   88   89   90                                             
CONECT   50   48                                                            
CONECT   51   35   11   91                                                  
CONECT   52    7   53   54                                                  
CONECT   53   52   92                                                       
CONECT   54   52    3   93                                                  
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   49                                                            
CONECT   89   49                                                            
CONECT   90   49                                                            
CONECT   91   51                                                            
CONECT   92   53                                                            
CONECT   93   54                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
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 22 67  1  0
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 26 70  1  0
 27 71  1  6
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 28 73  1  0
 28 74  1  0
 31 75  1  0
 33 76  1  0
 34 77  1  0
 37 78  1  1
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 40 81  1  0
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 42 83  1  1
 43 84  1  0
 44 85  1  6
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 46 87  1  6
 49 88  1  0
 49 89  1  0
 49 90  1  0
 51 91  1  0
 53 92  1  0
 54 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-({[4-(2-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy)-2-hydroxy-6-methylphenyl](hydroxy)methylidene}amino)propanoate	Generator

Chemical Formula

C₃₆H₃₉NO₁₇

Average Mass

757.6980 Da

Monoisotopic Mass

757.22180 Da

IUPAC Name

(2S)-2-{[4-(2-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy)-2-hydroxy-6-methylphenyl]formamido}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(=O)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)=C(C(=O)OC3=CC(O)=C(C(=O)N[C@@H](C)C(O)=O)C(C)=C3)C(C)=C2)C(C)=C1

InChI Identifier

InChI=1S/C36H39NO17/c1-14-8-20(11-22(40)26(14)32(44)37-17(4)33(45)46)51-35(48)28-16(3)9-21(52-34(47)27-15(2)7-19(49-6)10-23(27)41)12-24(28)53-36-31(50-18(5)39)30(43)29(42)25(13-38)54-36/h7-12,17,25,29-31,36,38,40-43H,13H2,1-6H3,(H,37,44)(H,45,46)/t17-,25+,29+,30-,31+,36+/m0/s1

InChI Key

RBFOMTAWEHHDSX-SBCZIEDESA-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
Humicola	NPAtlas	19942946

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	2.64	ALOGPS
logP	4.36	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	274.14 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	183.04 m³·mol⁻¹	ChemAxon
Polarizability	76.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017426

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44818802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Amidepsine I (NP0008882)

MOL for NP0008882 (Amidepsine I)

3D MOL for NP0008882 (Amidepsine I)

3D SDF for NP0008882 (Amidepsine I)

3D-SDF for NP0008882 (Amidepsine I)

PDB for NP0008882 (Amidepsine I)

3D PDB for NP0008882 (Amidepsine I)

SMILES for NP0008882 (Amidepsine I)

INCHI for NP0008882 (Amidepsine I)

Structure for NP0008882 (Amidepsine I)

3D Structure for NP0008882 (Amidepsine I)