NP-MRD: Showing NP-Card for Talarazine D (NP0016044)

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Record Information

Version

2.0

Created at

2021-01-06 01:07:49 UTC

Updated at

2024-09-03 04:14:56 UTC

NP-MRD ID

NP0016044

Natural Product DOI

https://doi.org/10.57994/0093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarazine D

Provided By

NPAtlas

Description

Talarazine D is found in Talaromyces sp. CMB-W045. Based on a literature review very few articles have been published on (2E)-5-{[(2S)-5-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]-2-[(1-hydroxyethylidene)amino]pentanoyl]oxy}-N-{3-[(2S,5S)-5-{3-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]propyl}-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-3-methylpent-2-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107133D          

109109  0  0  0  0            999 V2000
    7.0604   -3.2423    5.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671   -1.9037    4.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830   -1.1551    5.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.4565    3.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473   -0.1899    3.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4130    0.6623    2.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7549    1.1091    2.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8477    0.1509    2.7723 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2418   -0.6391    1.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634   -1.8327    1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709   -0.0800    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7339    1.0642    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7377   -0.8013   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6671   -0.3858   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2937    0.9295   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0633   -1.2527   -2.4026 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7349   -0.4707   -3.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4120    0.7283   -3.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.4145    2.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.5499    2.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.6805    2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    0.4655    1.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6662    1.8252    1.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2840    1.7957    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    1.3812    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    2.1558   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    2.1604   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    1.8152   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    2.5663   -2.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    2.6292   -3.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3481    1.2972   -3.2595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5302    0.2318   -3.9074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2810   -1.0886   -3.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4689   -0.8806   -4.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -0.5255   -4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060    0.2038   -4.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -1.0011   -2.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6856    0.0975   -2.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0645   -0.3155   -0.6578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0600   -1.4607   -0.6597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2607   -1.0756   -1.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3648   -1.2982   -2.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3778   -0.4652   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3816   -0.1615   -1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3451   -0.2098    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3670    0.3702    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5799    0.7856    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3306    0.6187    2.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4992   -0.1236    3.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3847   -1.4780    3.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -1.5001   -2.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -1.6236   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -2.2041   -2.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630   -3.7688    5.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -3.1290    5.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -3.8446    4.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -2.1021    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    0.3292    4.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    0.1997    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    1.5986    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553    1.7106    3.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008    1.8516    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7570    0.7553    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062   -0.5136    3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136   -1.7366    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882   -1.7757   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7257    1.0257    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1959    0.9895   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6442    1.7724   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929   -2.1929   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1393   -1.5000   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -0.1826   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8390   -1.0898   -4.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1756    0.6546   -4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -0.2672    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.1282    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.2391    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    2.5382    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    2.1884    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.1025    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.4468    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.4540   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    2.8457   -3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    3.0654   -4.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    3.3871   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    1.4806   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    1.0055   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    0.1433   -3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.5631   -4.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.7985   -4.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -1.0029   -5.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -1.8744   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6227    0.3535   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035    0.9764   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045   -0.5708   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5768    0.5434   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5882   -2.3380   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2780   -1.7640    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0474   -0.7262   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4870   -0.4790    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0773   -0.0874    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3287    1.2773    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3427    1.4988   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4014    0.1832    3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3829    1.7032    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5479    0.0710    4.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4511    0.2546    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4388   -1.7396    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -1.7913   -1.1211 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 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  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 37 51  1  0  0  0  0
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 52 33  1  0  0  0  0
  1 54  1  0  0  0  0
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  4 57  1  0  0  0  0
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 37 92  1  6  0  0  0
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 49106  1  0  0  0  0
 49107  1  0  0  0  0
 50108  1  0  0  0  0
 51109  1  0  0  0  0
M  END

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
    7.0604   -3.2423    5.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671   -1.9037    4.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830   -1.1551    5.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.4565    3.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473   -0.1899    3.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4130    0.6623    2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    1.1091    2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    0.1509    2.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418   -0.6391    1.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634   -1.8327    1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709   -0.0800    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7339    1.0642    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7377   -0.8013   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6671   -0.3858   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2937    0.9295   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0633   -1.2527   -2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7349   -0.4707   -3.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120    0.7283   -3.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.4145    2.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.5499    2.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.6805    2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    0.4655    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.8252    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    1.7957    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    1.3812    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    2.1558   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    2.1604   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    1.8152   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    2.5663   -2.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    2.6292   -3.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    1.2972   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    0.2318   -3.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107133D          

109109  0  0  0  0            999 V2000
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  -11.4388   -1.7396    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -1.7913   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  4 57  1  0  0  0  0
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 50108  1  0  0  0  0
 51109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])C(=C(/[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])O[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N6O12/c1-23(11-17-42)21-31(46)40(51)15-6-9-28-34(49)38-27(33(48)39-28)8-5-14-36-30(45)20-25(3)13-19-53-35(50)29(37-26(4)44)10-7-16-41(52)32(47)22-24(2)12-18-43/h20-22,27-29,42-43,51-52H,5-19H2,1-4H3,(H,36,45)(H,37,44)(H,38,49)(H,39,48)/b23-21+,24-22+,25-20+/t27-,28-,29-/m0/s1

> <INCHI_KEY>
CPURAJDFSOZHME-GLTVSLITSA-N

> <FORMULA>
C35H56N6O12

> <MOLECULAR_WEIGHT>
752.863

> <EXACT_MASS>
752.395621267

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.9807346964825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-({3-[(2S,5S)-5-{3-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl}carbamoyl)-3-methylbut-3-en-1-yl (2S)-5-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]-2-acetamidopentanoate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-2.2651253223333327

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.098076937077165

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500058133719076

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10868608458778695

> <JCHEM_POLAR_SURFACE_AREA>
264.24

> <JCHEM_REFRACTIVITY>
194.43660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-({3-[(2S,5S)-5-{3-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl}carbamoyl)-3-methylbut-3-en-1-yl (2S)-5-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]-2-acetamidopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
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    7.7549    1.1091    2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3670    0.3702    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5799    0.7856    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3306    0.6187    2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4136   -1.7366    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4929   -2.1929   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2780   -1.7640    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0474   -0.7262   -3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4870   -0.4790    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0773   -0.0874    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3287    1.2773    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3427    1.4988   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4014    0.1832    3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3829    1.7032    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5479    0.0710    4.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4511    0.2546    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4388   -1.7396    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -1.7913   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 37 51  1  0
 51 52  1  0
 52 53  2  0
 52 33  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  5 58  1  1
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
 10 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  6
 34 91  1  0
 37 92  1  6
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 42 99  1  0
 45100  1  0
 47101  1  0
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 50108  1  0
 51109  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       7.060  -3.242   5.015  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.467  -1.904   4.801  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.183  -1.155   5.767  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.213  -1.456   3.452  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.647  -0.190   3.118  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   0.662   2.182  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.755   1.109   2.560  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.848   0.151   2.772  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.242  -0.639   1.632  0.00  0.00           N+0
HETATM   10  O   UNK     0       8.763  -1.833   1.287  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.271  -0.080   0.775  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.734   1.064   1.097  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.738  -0.801  -0.385  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.667  -0.386  -1.226  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.294   0.930  -0.966  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.063  -1.253  -2.403  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.735  -0.471  -3.651  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.412   0.728  -3.747  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.239  -0.415   2.644  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.722  -1.550   2.670  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.499   0.681   2.163  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.163   0.466   1.722  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.666   1.825   1.256  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.284   1.796   0.738  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.848   1.381   1.576  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.021   2.156  -0.528  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.303   2.160  -1.121  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.327   1.815  -0.450  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.411   2.566  -2.477  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.652   2.629  -3.193  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.348   1.297  -3.260  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.530   0.232  -3.907  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.281  -1.089  -3.986  0.00  0.00           C+0
HETATM   34  N   UNK     0      -4.469  -0.881  -4.782  0.00  0.00           N+0
HETATM   35  C   UNK     0      -5.685  -0.526  -4.189  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.506   0.204  -4.810  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.018  -1.001  -2.830  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.686   0.098  -2.034  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.064  -0.316  -0.658  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.060  -1.461  -0.660  0.00  0.00           C+0
HETATM   41  N   UNK     0      -9.261  -1.076  -1.347  0.00  0.00           N+0
HETATM   42  O   UNK     0      -9.365  -1.298  -2.698  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.378  -0.465  -0.707  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.382  -0.162  -1.423  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.345  -0.210   0.711  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.367   0.370   1.314  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.580   0.786   0.584  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.331   0.619   2.794  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.499  -0.124   3.407  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.385  -1.478   3.142  0.00  0.00           O+0
HETATM   51  N   UNK     0      -4.876  -1.500  -2.115  0.00  0.00           N+0
HETATM   52  C   UNK     0      -3.591  -1.624  -2.655  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.641  -2.204  -2.016  0.00  0.00           O+0
HETATM   54  H   UNK     0       6.563  -3.769   5.849  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.155  -3.129   5.255  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.006  -3.845   4.067  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.450  -2.102   2.652  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.489   0.329   4.117  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.367   0.200   1.144  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.787   1.599   2.031  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.655   1.711   3.510  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.101   1.852   1.792  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.757   0.755   3.067  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.706  -0.514   3.675  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.414  -1.737   0.342  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.288  -1.776  -0.591  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.726   1.026   0.059  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.196   0.990  -1.656  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.644   1.772  -1.260  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.493  -2.193  -2.333  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.139  -1.500  -2.345  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.636  -0.183  -3.650  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.839  -1.090  -4.570  0.00  0.00           H+0
HETATM   74  H   UNK     0      13.176   0.655  -4.365  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.092  -0.267   0.915  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.581   0.128   2.593  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.334   2.239   0.482  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.674   2.538   2.111  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.592   2.188   1.734  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.448   1.103   2.587  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.321   0.447   1.178  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.873   2.454  -1.110  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.537   2.846  -3.012  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.523   3.065  -4.216  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.300   3.387  -2.662  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.309   1.481  -3.813  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.620   1.006  -2.212  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.569   0.143  -3.372  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.280   0.563  -4.937  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.630  -1.799  -4.526  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.397  -1.003  -5.821  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.725  -1.874  -2.910  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.623   0.354  -2.611  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.003   0.976  -1.965  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.205  -0.571  -0.034  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.577   0.543  -0.149  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.588  -2.338  -1.142  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.278  -1.764   0.378  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.047  -0.726  -3.116  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.487  -0.479   1.335  0.00  0.00           H+0
HETATM  101  H   UNK     0     -13.077  -0.087   0.142  0.00  0.00           H+0
HETATM  102  H   UNK     0     -13.329   1.277   1.262  0.00  0.00           H+0
HETATM  103  H   UNK     0     -12.343   1.499  -0.246  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.401   0.183   3.172  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.383   1.703   2.992  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.548   0.071   4.516  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.451   0.255   2.997  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.439  -1.740   3.134  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.023  -1.791  -1.121  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   57                                                  
CONECT    5    4    6   19   58                                             
CONECT    6    5    7   59   60                                             
CONECT    7    6    8   61   62                                             
CONECT    8    7    9   63   64                                             
CONECT    9    8   10   11                                                  
CONECT   10    9   65                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   66                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   67   68   69                                             
CONECT   16   14   17   70   71                                             
CONECT   17   16   18   72   73                                             
CONECT   18   17   74                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   75   76                                             
CONECT   23   22   24   77   78                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   79   80   81                                             
CONECT   26   24   27   82                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   83                                                  
CONECT   30   29   31   84   85                                             
CONECT   31   30   32   86   87                                             
CONECT   32   31   33   88   89                                             
CONECT   33   32   34   52   90                                             
CONECT   34   33   35   91                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   51   92                                             
CONECT   38   37   39   93   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   41   97   98                                             
CONECT   41   40   42   43                                                  
CONECT   42   41   99                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  100                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  101  102  103                                             
CONECT   48   46   49  104  105                                             
CONECT   49   48   50  106  107                                             
CONECT   50   49  108                                                       
CONECT   51   37   52  109                                                  
CONECT   52   51   53   33                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65   10                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   42                                                            
CONECT  100   45                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  218    0
END

RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
    7.0604   -3.2423    5.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671   -1.9037    4.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830   -1.1551    5.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.4565    3.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473   -0.1899    3.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4130    0.6623    2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    1.1091    2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    0.1509    2.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418   -0.6391    1.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634   -1.8327    1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709   -0.0800    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7339    1.0642    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7377   -0.8013   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6671   -0.3858   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2937    0.9295   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0633   -1.2527   -2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7349   -0.4707   -3.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120    0.7283   -3.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -0.4145    2.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.5499    2.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.6805    2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    0.4655    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.8252    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    1.7957    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0210    2.1558   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6848   -0.5255   -4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060    0.2038   -4.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -1.0011   -2.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-5-{[(2S)-5-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]-2-[(1-hydroxyethylidene)amino]pentanoyl]oxy}-N-{3-[(2S,5S)-5-{3-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]propyl}-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-3-methylpent-2-enimidate	Generator

Chemical Formula

C₃₅H₅₆N₆O₁₂

Average Mass

752.8630 Da

Monoisotopic Mass

752.39562 Da

IUPAC Name

(3E)-4-({3-[(2S,5S)-5-{3-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl}carbamoyl)-3-methylbut-3-en-1-yl (2S)-5-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]-2-acetamidopentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H](CCCN(O)C(=O)\C=C(/C)CCO)C(=O)OCC\C(C)=C\C(=O)NCCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)\C=C(/C)CCO)NC1=O

InChI Identifier

InChI=1S/C35H56N6O12/c1-23(11-17-42)21-31(46)40(51)15-6-9-28-34(49)38-27(33(48)39-28)8-5-14-36-30(45)20-25(3)13-19-53-35(50)29(37-26(4)44)10-7-16-41(52)32(47)22-24(2)12-18-43/h20-22,27-29,42-43,51-52H,5-19H2,1-4H3,(H,36,45)(H,37,44)(H,38,49)(H,39,48)/b23-21+,24-22+,25-20+/t27-,28-,29-/m0/s1

InChI Key

CPURAJDFSOZHME-GLTVSLITSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum

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
Talaromyces sp. CMB-W045	NPAtlas	28058837

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	0.32	ALOGPS
logP	-2.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-0.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	264.24 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	194.44 m³·mol⁻¹	ChemAxon
Polarizability	79.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022210

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76794920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137653929

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Talarazine D (NP0016044)

MOL for NP0016044 (Talarazine D)

3D MOL for NP0016044 (Talarazine D)

3D SDF for NP0016044 (Talarazine D)

3D-SDF for NP0016044 (Talarazine D)

PDB for NP0016044 (Talarazine D)

3D PDB for NP0016044 (Talarazine D)

SMILES for NP0016044 (Talarazine D)

INCHI for NP0016044 (Talarazine D)

Structure for NP0016044 (Talarazine D)

3D Structure for NP0016044 (Talarazine D)