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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:44 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029334

Secondary Accession Numbers

HMDB29334

Metabolite Identification

Common Name

Nummularine B

Description

Nummularine B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Nummularine B is a very strong basic compound (based on its pKa). Nummularine B is found in fruits. Nummularine B is an alkaloid from the stem bark of Zizyphus jujuba (Chinese date).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303062020382D          

 45 48  0  0  0  0            999 V2000
   -1.5562    2.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5562    1.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7312    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    0.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9188   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    3.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    2.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    2.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    3.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    2.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.8437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -2.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.9871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1191   -3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -3.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -2.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  1 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28  2  1  0  0  0  0
  2 30  1  1  0  0  0
  3 31  1  6  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 34  1  0  0  0  0
 34 43  2  0  0  0  0
 36 40  2  0  0  0  0
 29 32  1  0  0  0  0
 32  3  1  0  0  0  0
 36 41  1  0  0  0  0
 45 44  1  0  0  0  0
 41 45  1  1  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0029334
     RDKit          3D
Nummularine B
 84 87  0  0  0  0  0  0  0  0999 V2000
    7.3349    2.2796   -3.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    1.3585   -2.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    1.6870   -1.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6064    1.5623   -3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    0.7864   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.1759   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    1.0108   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    0.1144    0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -0.1369    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    0.4717   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.9801    1.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -1.7841    2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -2.8424    2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -2.2192    1.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4940   -3.2963    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -3.1822    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -3.6284   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -3.5918   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -3.1008   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -3.0731   -2.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277   -3.5319   -3.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -2.6374   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -2.6944    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704   -2.1083   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -0.9527    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -0.1327    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.1496    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.1467    2.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    0.4675    0.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6290    1.8611    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    2.3409   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    2.0527   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    2.5115   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    3.2673   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    3.5561   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.0937   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    0.5336    1.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    0.1514    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    1.0743    1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.1421    1.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8221    0.8836    2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    2.2025    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.1302    3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    2.8458   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    3.0475   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    1.8362   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    0.4016   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    2.7494   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.5230   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    1.6647   -4.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.2574   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.7982   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -0.7636    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -1.2057    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -2.2741    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -3.7487    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -3.0811    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.8045    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -4.0520   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -3.9402   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -4.5798   -3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.9315   -4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8818   -3.5321   -4.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -2.4500    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -2.7232   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6948   -0.6423   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750    0.5188    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.1416   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    2.5117    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    1.7872   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    1.4648   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    2.2822   -3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    3.6279   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    4.1543   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    3.3556    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.9902    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.3026    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.2071    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.0691    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.4772    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    2.1893    3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    0.6130    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.2519    4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.9341    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 40 11  1  0
 40 14  1  0
 23 16  2  0
 36 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  1
  4 49  1  0
  4 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  1
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  1
 17 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 29 68  1  6
 30 69  1  0
 30 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 40 77  1  6
 41 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
M  END


  Mrv1652303062020382D          

 45 48  0  0  0  0            999 V2000
   -1.5562    2.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5562    1.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7312    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    0.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9188   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    3.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    2.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    2.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    3.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    2.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.8437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -2.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.9871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1191   -3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -3.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -2.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  1 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28  2  1  0  0  0  0
  2 30  1  1  0  0  0
  3 31  1  6  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 34  1  0  0  0  0
 34 43  2  0  0  0  0
 36 40  2  0  0  0  0
 29 32  1  0  0  0  0
 32  3  1  0  0  0  0
 36 41  1  0  0  0  0
 45 44  1  0  0  0  0
 41 45  1  1  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029334

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N\C=C/C1=C(OC)C=CC(O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13-/t20-,24+,26-,27-,28-/m0/s1

> <INCHI_KEY>
ZAVCUVYFGQXSRX-LKYPGTOMSA-N

> <FORMULA>
C32H41N5O6

> <MOLECULAR_WEIGHT>
591.709

> <EXACT_MASS>
591.30568406

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.5966990117407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6408829973333325

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.110692438144921

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.984209853852597

> <JCHEM_PKA_STRONGEST_BASIC>
8.600184433722559

> <JCHEM_POLAR_SURFACE_AREA>
138.1

> <JCHEM_REFRACTIVITY>
160.63040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029334
     RDKit          3D
Nummularine B
 84 87  0  0  0  0  0  0  0  0999 V2000
    7.3349    2.2796   -3.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    1.3585   -2.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    1.6870   -1.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6064    1.5623   -3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    0.7864   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.1759   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    1.0108   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    0.1144    0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -0.1369    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    0.4717   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.9801    1.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -1.7841    2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -2.8424    2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -2.2192    1.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4940   -3.2963    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -3.1822    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -3.6284   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -3.5918   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -3.1008   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -3.0731   -2.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277   -3.5319   -3.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -2.6374   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -2.6944    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704   -2.1083   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -0.9527    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -0.1327    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.1496    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.1467    2.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    0.4675    0.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6290    1.8611    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    2.3409   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    2.0527   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    2.5115   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    3.2673   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    3.5561   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.0937   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    0.5336    1.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    0.1514    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    1.0743    1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.1421    1.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8221    0.8836    2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    2.2025    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.1302    3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    2.8458   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    3.0475   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    1.8362   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    0.4016   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    2.7494   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.5230   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    1.6647   -4.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.2574   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.7982   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -0.7636    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -1.2057    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -2.2741    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -3.7487    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -3.0811    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.8045    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -4.0520   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -3.9402   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -4.5798   -3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.9315   -4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8818   -3.5321   -4.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -2.4500    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -2.7232   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6948   -0.6423   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750    0.5188    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.1416   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    2.5117    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    1.7872   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    1.4648   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    2.2822   -3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    3.6279   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    4.1543   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    3.3556    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.9902    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.3026    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.2071    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.0691    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.4772    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    2.1893    3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    0.6130    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.2519    4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.9341    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 40 11  1  0
 40 14  1  0
 23 16  2  0
 36 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  1
  4 49  1  0
  4 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  1
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  1
 17 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 29 68  1  6
 30 69  1  0
 30 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 40 77  1  6
 41 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  O   UNK     0      -2.905   4.886   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.675   3.553   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.905   2.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.365   2.219   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.595   0.885   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.595   3.553   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.945   0.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.715  -0.449   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.715   2.219   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.255   2.219   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.945   3.553   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.025   3.553   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.255   4.886   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.255  -0.449   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.025  -1.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.565  -1.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.335  -0.449   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.565   0.885   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.025   0.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.169   7.190   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.165   6.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.165   4.880   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.169   4.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.502   4.880   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.502   6.420   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.836   7.190   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.170   6.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.163   3.272   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.351   1.743   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -4.566   4.809   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.291   0.807   0.000  0.00  0.00           H+0
HETATM   32  N   UNK     0      -3.955   1.093   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.955  -1.575   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.185  -0.241   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -3.185  -2.909   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.955  -4.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.495  -1.575   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.265  -2.908   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.265  -0.241   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.495  -4.242   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.185  -5.576   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.956  -6.910   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.645  -0.241   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.875  -6.910   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -1.645  -5.576   0.000  0.00  0.00           N+0
CONECT    1    2   22                                                       
CONECT    2    1    3   28   30                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7   14                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   24                                                       
CONECT   14    8   15   19                                                  
CONECT   15   16   14                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23    1                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   13                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29    2                                                       
CONECT   29   28   32                                                       
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32   34   29    3                                                  
CONECT   33   34   37   35                                                  
CONECT   34   33   32   43                                                  
CONECT   35   33   36                                                       
CONECT   36   35   40   41                                                  
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   36   45   42                                                  
CONECT   42   41                                                            
CONECT   43   34                                                            
CONECT   44   45                                                            
CONECT   45   44   41                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0029334
HETATM    1  C1  UNL     1       7.335   2.280  -3.372  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.867   1.359  -2.381  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.541   1.687  -1.888  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.606   1.562  -3.102  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.118   0.786  -0.795  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.851  -0.176  -0.475  1.00  0.00           O  
HETATM    7  N2  UNL     1       3.911   1.011  -0.128  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.459   0.114   0.993  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.056  -0.137   0.759  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.510   0.472  -0.240  1.00  0.00           O  
HETATM   11  N3  UNL     1       1.163  -0.980   1.485  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.450  -1.784   2.617  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.351  -2.842   2.693  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.775  -2.219   1.954  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.494  -3.296   1.332  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.599  -3.182   0.483  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.295  -3.628  -0.825  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.223  -3.592  -1.834  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.451  -3.101  -1.506  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.389  -3.073  -2.552  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.028  -3.532  -3.831  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.804  -2.637  -0.192  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.861  -2.694   0.793  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.170  -2.108  -0.235  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.650  -0.953   0.203  1.00  0.00           C  
HETATM   26  N4  UNL     1      -5.907  -0.133   1.043  1.00  0.00           N  
HETATM   27  C19 UNL     1      -4.617   0.150   1.401  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.402   0.147   2.700  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.359   0.467   0.654  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.629   1.861   0.051  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.492   2.341  -0.751  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.381   2.053  -2.108  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.302   2.511  -2.859  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.311   3.267  -2.278  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.414   3.556  -0.939  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.492   3.094  -0.196  1.00  0.00           C  
HETATM   37  N5  UNL     1      -2.241   0.534   1.575  1.00  0.00           N  
HETATM   38  C28 UNL     1      -0.913   0.151   1.511  1.00  0.00           C  
HETATM   39  O6  UNL     1      -0.036   1.074   1.807  1.00  0.00           O  
HETATM   40  C29 UNL     1      -0.275  -1.142   1.166  1.00  0.00           C  
HETATM   41  C30 UNL     1       3.822   0.884   2.243  1.00  0.00           C  
HETATM   42  C31 UNL     1       3.138   2.202   2.395  1.00  0.00           C  
HETATM   43  C32 UNL     1       3.968   0.130   3.504  1.00  0.00           C  
HETATM   44  H1  UNL     1       8.222   2.846  -2.999  1.00  0.00           H  
HETATM   45  H2  UNL     1       6.531   3.047  -3.522  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.522   1.836  -4.377  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.868   0.402  -2.809  1.00  0.00           H  
HETATM   48  H5  UNL     1       5.553   2.749  -1.546  1.00  0.00           H  
HETATM   49  H6  UNL     1       4.175   0.523  -3.020  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.159   1.665  -4.034  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.746   2.257  -2.992  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.301   1.798  -0.383  1.00  0.00           H  
HETATM   53  H10 UNL     1       4.102  -0.764   0.958  1.00  0.00           H  
HETATM   54  H11 UNL     1       1.461  -1.206   3.564  1.00  0.00           H  
HETATM   55  H12 UNL     1       2.441  -2.274   2.516  1.00  0.00           H  
HETATM   56  H13 UNL     1       0.739  -3.749   2.210  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.130  -3.081   3.756  1.00  0.00           H  
HETATM   58  H15 UNL     1      -1.572  -1.804   2.643  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.307  -4.052  -1.092  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.980  -3.940  -2.833  1.00  0.00           H  
HETATM   61  H18 UNL     1      -4.644  -4.580  -3.803  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.186  -2.932  -4.237  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.882  -3.532  -4.536  1.00  0.00           H  
HETATM   64  H21 UNL     1      -4.086  -2.450   1.893  1.00  0.00           H  
HETATM   65  H22 UNL     1      -6.987  -2.723  -0.734  1.00  0.00           H  
HETATM   66  H23 UNL     1      -7.695  -0.642  -0.114  1.00  0.00           H  
HETATM   67  H24 UNL     1      -6.575   0.519   1.646  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.197  -0.142  -0.237  1.00  0.00           H  
HETATM   69  H26 UNL     1      -3.842   2.512   0.925  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.574   1.787  -0.550  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.169   1.465  -2.541  1.00  0.00           H  
HETATM   72  H29 UNL     1      -1.219   2.282  -3.909  1.00  0.00           H  
HETATM   73  H30 UNL     1       0.540   3.628  -2.874  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.374   4.154  -0.494  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.513   3.356   0.855  1.00  0.00           H  
HETATM   76  H33 UNL     1      -2.546   0.990   2.511  1.00  0.00           H  
HETATM   77  H34 UNL     1      -0.345  -1.303   0.034  1.00  0.00           H  
HETATM   78  H35 UNL     1       4.925   1.207   1.991  1.00  0.00           H  
HETATM   79  H36 UNL     1       3.831   3.069   2.556  1.00  0.00           H  
HETATM   80  H37 UNL     1       2.454   2.477   1.569  1.00  0.00           H  
HETATM   81  H38 UNL     1       2.485   2.189   3.313  1.00  0.00           H  
HETATM   82  H39 UNL     1       4.823   0.613   4.096  1.00  0.00           H  
HETATM   83  H40 UNL     1       3.102   0.252   4.201  1.00  0.00           H  
HETATM   84  H41 UNL     1       4.193  -0.934   3.355  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47
CONECT    3    4    5   48
CONECT    4   49   50   51
CONECT    5    6    6    7
CONECT    7    8   52
CONECT    8    9   41   53
CONECT    9   10   10   11
CONECT   11   12   40
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   40   58
CONECT   15   16
CONECT   16   17   23   23
CONECT   17   18   18   59
CONECT   18   19   60
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   61   62   63
CONECT   22   23   24
CONECT   23   64
CONECT   24   25   25   65
CONECT   25   26   66
CONECT   26   27   67
CONECT   27   28   28   29
CONECT   29   30   37   68
CONECT   30   31   69   70
CONECT   31   32   32   36
CONECT   32   33   71
CONECT   33   34   34   72
CONECT   34   35   73
CONECT   35   36   36   74
CONECT   36   75
CONECT   37   38   76
CONECT   38   39   39   40
CONECT   40   77
CONECT   41   42   43   78
CONECT   42   79   80   81
CONECT   43   82   83   84
END

HMDB0029334
     RDKit          3D
Nummularine B
 84 87  0  0  0  0  0  0  0  0999 V2000
    7.3349    2.2796   -3.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    1.3585   -2.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    1.6870   -1.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6064    1.5623   -3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    0.7864   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.1759   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    1.0108   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    0.1144    0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -0.1369    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    0.4717   -0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.9801    1.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -1.7841    2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -2.8424    2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -2.2192    1.9538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4940   -3.2963    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -3.1822    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -3.6284   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -3.5918   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -3.1008   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -3.0731   -2.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277   -3.5319   -3.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -2.6374   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -2.6944    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704   -2.1083   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -0.9527    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -0.1327    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.1496    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.1467    2.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    0.4675    0.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6290    1.8611    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    2.3409   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    2.0527   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    2.5115   -2.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    3.2673   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    3.5561   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.0937   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    0.5336    1.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    0.1514    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    1.0743    1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.1421    1.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8221    0.8836    2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    2.2025    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.1302    3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    2.8458   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    3.0475   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    1.8362   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    0.4016   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    2.7494   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.5230   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    1.6647   -4.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.2574   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.7982   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -0.7636    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -1.2057    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -2.2741    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -3.7487    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -3.0811    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.8045    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -4.0520   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -3.9402   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -4.5798   -3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.9315   -4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8818   -3.5321   -4.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -2.4500    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -2.7232   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6948   -0.6423   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750    0.5188    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.1416   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    2.5117    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    1.7872   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    1.4648   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    2.2822   -3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    3.6279   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    4.1543   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    3.3556    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.9902    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.3026    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.2071    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.0691    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.4772    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    2.1893    3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    0.6130    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.2519    4.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.9341    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 40 11  1  0
 40 14  1  0
 23 16  2  0
 36 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  1
  4 49  1  0
  4 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  1
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  1
 17 59  1  0
 18 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 29 68  1  6
 30 69  1  0
 30 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 40 77  1  6
 41 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-Benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0,]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanimidate	HMDB
Daechuine S27	HMDB
N-Demethylamphibine H	HMDB
Nummularine B	HMDB

Chemical Formula

C₃₂H₄₁N₅O₆

Average Molecular Weight

591.709

Monoisotopic Molecular Weight

591.30568406

IUPAC Name

(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

Traditional Name

(2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

CAS Registry Number

53947-96-9

SMILES

[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N\C=C/C1=C(OC)C=CC(O2)=C1

InChI Identifier

InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13-/t20-,24+,26-,27-,28-/m0/s1

InChI Key

ZAVCUVYFGQXSRX-LKYPGTOMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Ether
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 231 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.068 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	1.98	ALOGPS
logP	1.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.98	ChemAxon
pKa (Strongest Basic)	8.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.63 m³·mol⁻¹	ChemAxon
Polarizability	62.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	276.398	30932474
DeepCCS	[M+Na]+	250.17	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.56 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9487 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	58.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3034.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	150.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	490.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	532.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	201.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1303.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	620.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1725.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	219.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	202.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nummularine B	[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N\C=C/C1=C(OC)C=CC(O2)=C1	6515.1	Standard polar	33892256
Nummularine B	[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N\C=C/C1=C(OC)C=CC(O2)=C1	4115.6	Standard non polar	33892256
Nummularine B	[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N\C=C/C1=C(OC)C=CC(O2)=C1	4784.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nummularine B,1TMS,isomer #1	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C)[Si](C)(C)C	4549.7	Semi standard non polar	33892256
Nummularine B,1TMS,isomer #1	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C)[Si](C)(C)C	4191.9	Standard non polar	33892256
Nummularine B,1TMS,isomer #2	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C)C(C)C)O2	4781.3	Semi standard non polar	33892256
Nummularine B,1TMS,isomer #2	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C)C(C)C)O2	4290.8	Standard non polar	33892256
Nummularine B,1TMS,isomer #3	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)[C@H]21)C(C)C	4544.7	Semi standard non polar	33892256
Nummularine B,1TMS,isomer #3	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)[C@H]21)C(C)C	4182.5	Standard non polar	33892256
Nummularine B,1TMS,isomer #4	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C	4596.3	Semi standard non polar	33892256
Nummularine B,1TMS,isomer #4	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C	4050.6	Standard non polar	33892256
Nummularine B,2TMS,isomer #1	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C)[Si](C)(C)C)O2	4554.2	Semi standard non polar	33892256
Nummularine B,2TMS,isomer #1	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C)[Si](C)(C)C)O2	4317.4	Standard non polar	33892256
Nummularine B,2TMS,isomer #2	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C)[Si](C)(C)C	4367.2	Semi standard non polar	33892256
Nummularine B,2TMS,isomer #2	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C)[Si](C)(C)C	4087.8	Standard non polar	33892256
Nummularine B,2TMS,isomer #3	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)[C@H]21)C(C)C)[Si](C)(C)C	4344.3	Semi standard non polar	33892256
Nummularine B,2TMS,isomer #3	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)[C@H]21)C(C)C)[Si](C)(C)C	4232.8	Standard non polar	33892256
Nummularine B,2TMS,isomer #4	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C)C(C)C)O2	4605.7	Semi standard non polar	33892256
Nummularine B,2TMS,isomer #4	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C)C(C)C)O2	4180.0	Standard non polar	33892256
Nummularine B,2TMS,isomer #5	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C)C(C)C)O2	4529.2	Semi standard non polar	33892256
Nummularine B,2TMS,isomer #5	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C)C(C)C)O2	4320.0	Standard non polar	33892256
Nummularine B,2TMS,isomer #6	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)[C@H]21)C(C)C	4363.5	Semi standard non polar	33892256
Nummularine B,2TMS,isomer #6	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)[C@H]21)C(C)C	4056.5	Standard non polar	33892256
Nummularine B,3TMS,isomer #1	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C)[Si](C)(C)C)O2	4431.2	Semi standard non polar	33892256
Nummularine B,3TMS,isomer #1	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C)[Si](C)(C)C)O2	4226.8	Standard non polar	33892256
Nummularine B,3TMS,isomer #2	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C)[Si](C)(C)C)O2	4405.9	Semi standard non polar	33892256
Nummularine B,3TMS,isomer #2	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C)[Si](C)(C)C)O2	4378.0	Standard non polar	33892256
Nummularine B,3TMS,isomer #3	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)[C@H]21)C(C)C)[Si](C)(C)C	4223.9	Semi standard non polar	33892256
Nummularine B,3TMS,isomer #3	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)[C@H]21)C(C)C)[Si](C)(C)C	4124.9	Standard non polar	33892256
Nummularine B,3TMS,isomer #4	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C)C(C)C)O2	4396.5	Semi standard non polar	33892256
Nummularine B,3TMS,isomer #4	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C)C(C)C)O2	4206.6	Standard non polar	33892256
Nummularine B,4TMS,isomer #1	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C)[Si](C)(C)C)O2	4336.4	Semi standard non polar	33892256
Nummularine B,4TMS,isomer #1	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C)[Si](C)(C)C)O2	4279.2	Standard non polar	33892256
Nummularine B,1TBDMS,isomer #1	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C)[Si](C)(C)C(C)(C)C	4791.6	Semi standard non polar	33892256
Nummularine B,1TBDMS,isomer #1	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C)[Si](C)(C)C(C)(C)C	4337.2	Standard non polar	33892256
Nummularine B,1TBDMS,isomer #2	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C(C)(C)C)C(C)C)O2	4982.1	Semi standard non polar	33892256
Nummularine B,1TBDMS,isomer #2	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C(C)(C)C)C(C)C)O2	4448.3	Standard non polar	33892256
Nummularine B,1TBDMS,isomer #3	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)[C@H]21)C(C)C	4750.6	Semi standard non polar	33892256
Nummularine B,1TBDMS,isomer #3	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)[C@H]21)C(C)C	4340.9	Standard non polar	33892256
Nummularine B,1TBDMS,isomer #4	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C(C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C	4827.0	Semi standard non polar	33892256
Nummularine B,1TBDMS,isomer #4	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C(C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C	4179.9	Standard non polar	33892256
Nummularine B,2TBDMS,isomer #1	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O2	4994.5	Semi standard non polar	33892256
Nummularine B,2TBDMS,isomer #1	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](C(C)C)N(C(=O)[C@H](C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O2	4618.5	Standard non polar	33892256
Nummularine B,2TBDMS,isomer #2	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C(C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C)[Si](C)(C)C(C)(C)C	4834.0	Semi standard non polar	33892256
Nummularine B,2TBDMS,isomer #2	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C(C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]21)C(C)C)[Si](C)(C)C(C)(C)C	4361.9	Standard non polar	33892256
Nummularine B,2TBDMS,isomer #3	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)[C@H]21)C(C)C)[Si](C)(C)C(C)(C)C	4777.7	Semi standard non polar	33892256
Nummularine B,2TBDMS,isomer #3	CN[C@@H](C)C(=O)N([C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\NC(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)[C@H]21)C(C)C)[Si](C)(C)C(C)(C)C	4541.8	Standard non polar	33892256
Nummularine B,2TBDMS,isomer #4	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C(C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C(C)(C)C)C(C)C)O2	5033.1	Semi standard non polar	33892256
Nummularine B,2TBDMS,isomer #4	COC1=CC=C2C=C1/C=C\N([Si](C)(C)C(C)(C)C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C(C)(C)C)C(C)C)O2	4462.8	Standard non polar	33892256
Nummularine B,2TBDMS,isomer #5	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C(C)(C)C)C(C)C)O2	4959.7	Semi standard non polar	33892256
Nummularine B,2TBDMS,isomer #5	COC1=CC=C2C=C1/C=C\NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)[Si](C)(C)C(C)(C)C)C(C)C)O2	4638.8	Standard non polar	33892256
Nummularine B,2TBDMS,isomer #6	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C(C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)[C@H]21)C(C)C	4779.8	Semi standard non polar	33892256
Nummularine B,2TBDMS,isomer #6	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C\N([Si](C)(C)C(C)(C)C)C(=O)[C@@H](CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)[C@H]21)C(C)C	4325.2	Standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine B 10V, Positive-QTOF	splash10-052f-0000190000-3efb2118d176d7a36b8a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine B 20V, Positive-QTOF	splash10-0a4i-6000960000-92bcb8d9bd8c35a1cf05	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine B 40V, Positive-QTOF	splash10-0a4i-9100000000-9f6343377da71999aefa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine B 10V, Negative-QTOF	splash10-0006-0200090000-817f449647decb4b2aea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine B 20V, Negative-QTOF	splash10-0a4l-1101940000-cabdc00d21d558ec6d98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine B 40V, Negative-QTOF	splash10-0006-9208500000-fa5709037061f5205771	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000395

KNApSAcK ID

C00034471

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

156908030

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Nummularine B (HMDB0029334)

MOL for HMDB0029334 (Nummularine B)

3D MOL for HMDB0029334 (Nummularine B)

3D SDF for HMDB0029334 (Nummularine B)

3D-SDF for HMDB0029334 (Nummularine B)

PDB for HMDB0029334 (Nummularine B)

3D PDB for HMDB0029334 (Nummularine B)

SMILES for HMDB0029334 (Nummularine B)

INCHI for HMDB0029334 (Nummularine B)

Structure for HMDB0029334 (Nummularine B)

3D Structure for HMDB0029334 (Nummularine B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra