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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:47 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029338

Secondary Accession Numbers

HMDB29338

Metabolite Identification

Common Name

Mauritine A

Description

Mauritine A 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. Mauritine A is a very strong basic compound (based on its pKa). Outside of the human body, mauritine a has been detected, but not quantified in, fruits. This could make mauritine a a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061304442D          

 42 45  0  0  0  0            999 V2000
    0.4335   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -3.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -5.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -5.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -5.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -5.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -4.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -4.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -2.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385   -4.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -3.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -2.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -2.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -5.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -3.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 17  1  0  0  0  0
 33 30  2  0  0  0  0
 34 25  1  0  0  0  0
 34 31  2  0  0  0  0
 35 27  1  0  0  0  0
 35 29  2  0  0  0  0
 36  4  1  0  0  0  0
 36  5  1  0  0  0  0
 36 21  1  0  0  0  0
 37 18  1  0  0  0  0
 37 28  1  0  0  0  0
 37 32  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  2  0  0  0  0
 42 24  1  0  0  0  0
 42 26  1  0  0  0  0
M  END

HMDB0029338
     RDKit          3D
Mauritine A
 83 86  0  0  0  0  0  0  0  0999 V2000
    0.7909   -1.3767   -3.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -1.6752   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -2.3457   -2.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.3879   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -0.6493   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -0.0507   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    0.8041   -1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -0.2387    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -1.2681    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -0.5504    0.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -0.7458    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.6431   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.3605   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.7613   -2.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.6905    0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.4153    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.6565    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    2.5132    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    3.4662    1.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    3.4945    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    3.9387    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    3.8998   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    3.4020    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    2.9798    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    3.0167    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    3.0295   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962    1.7976   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    1.5943   -1.8469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    1.2051   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.6842   -2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.2779   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -1.1330   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.1005   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -2.8062    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -3.7357    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -3.9507    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -3.2444    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -2.3049    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.5319    0.6003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.7765    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.3409    2.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    1.5115    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -2.1916   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.4035   -3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.2699   -3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.3281   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -2.3172   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -3.3748   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.8070   -3.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    0.2728   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.8071   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    0.7536    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.7464    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -1.8949    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.9165    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -0.3751    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -1.8141    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.1432    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -2.1272   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -1.1842   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -2.4210   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    0.2773    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.5145    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    1.4564    3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1872    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    3.0169    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    4.4113   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.3643   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    2.5698    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    2.6435    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438    3.4307   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512    1.1534   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6053    0.0017   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -1.0170   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9641   -2.6707    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3195   -4.6806    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -3.4185    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.8120   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    0.4371    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    2.0918   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 15  1  0
 42 18  1  0
 25 20  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 25 70  1  0
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 27 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 41 82  1  0
 42 83  1  0
M  END


  Mrv0541 05061304442D          

 42 45  0  0  0  0            999 V2000
    0.4335   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -3.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -5.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -5.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591   -5.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -5.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -4.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -4.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -2.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385   -4.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -3.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -2.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -2.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -5.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -3.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 33 17  1  0  0  0  0
 33 30  2  0  0  0  0
 34 25  1  0  0  0  0
 34 31  2  0  0  0  0
 35 27  1  0  0  0  0
 35 29  2  0  0  0  0
 36  4  1  0  0  0  0
 36  5  1  0  0  0  0
 36 21  1  0  0  0  0
 37 18  1  0  0  0  0
 37 28  1  0  0  0  0
 37 32  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  2  0  0  0  0
 42 24  1  0  0  0  0
 42 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029338

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-

> <INCHI_KEY>
OGCOHPMZUTVUAD-ICFOKQHNSA-N

> <FORMULA>
C32H41N5O5

> <MOLECULAR_WEIGHT>
575.6984

> <EXACT_MASS>
575.310769447

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
61.108251872818734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.063380553877552

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.4679760746280905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.07187069048176298

> <JCHEM_PKA_STRONGEST_BASIC>
8.05479528374954

> <JCHEM_POLAR_SURFACE_AREA>
130.55

> <JCHEM_REFRACTIVITY>
161.02700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029338
     RDKit          3D
Mauritine A
 83 86  0  0  0  0  0  0  0  0999 V2000
    0.7909   -1.3767   -3.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -1.6752   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -2.3457   -2.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.3879   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -0.6493   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -0.0507   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    0.8041   -1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -0.2387    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -1.2681    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -0.5504    0.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -0.7458    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.6431   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.3605   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.7613   -2.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.6905    0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.4153    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.6565    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    2.5132    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    3.4662    1.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    3.4945    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    3.9387    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    3.8998   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    3.4020    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    2.9798    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    3.0167    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    3.0295   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962    1.7976   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    1.5943   -1.8469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    1.2051   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.6842   -2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.2779   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -1.1330   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.1005   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -2.8062    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -3.7357    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -3.9507    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -3.2444    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -2.3049    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.5319    0.6003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.7765    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.3409    2.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    1.5115    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -2.1916   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.4035   -3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.2699   -3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.3281   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -2.3172   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -3.3748   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.8070   -3.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    0.2728   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.8071   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    0.7536    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.7464    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -1.8949    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.9165    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -0.3751    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -1.8141    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.1432    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -2.1272   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -1.1842   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -2.4210   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    0.2773    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.5145    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    1.4564    3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1872    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    3.0169    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    4.4113   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.3643   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    2.5698    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    2.6435    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438    3.4307   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512    1.1534   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.3408   -3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    0.0017   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -1.0170   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -1.4625   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -2.6707    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -4.2665    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -4.6806    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -3.4185    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.8120   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    0.4371    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    2.0918   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 15  1  0
 42 18  1  0
 25 20  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 16 62  1  0
 16 63  1  0
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 18 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 25 70  1  0
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 27 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 41 82  1  0
 42 83  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.809  -2.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.410  -1.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.763  -7.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.706  -6.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.920  -3.911   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.957  -9.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.734 -10.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.720  -8.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.274 -10.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.260  -8.024   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.144  -4.210   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.961  -2.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.058  -3.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.905  -1.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.997  -5.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.438  -1.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.657  -7.053   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.040  -2.103   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.577  -9.345   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.281  -2.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.106  -5.867   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.650  -3.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.037  -9.354   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.369  -1.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.340  -8.007   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.485  -2.585   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.623  -4.226   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.735  -3.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.023  -4.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.871  -8.463   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.622  -5.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.095  -4.680   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      11.459  -8.137   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       7.199  -6.951   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       1.494  -5.273   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -2.577  -5.413   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       5.224  -3.632   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -0.320  -3.318   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.804 -10.001   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.210  -5.745   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.218  -6.181   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.749  -1.635   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   36                                                            
CONECT    5   36                                                            
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   23                                                       
CONECT   10    8   23                                                       
CONECT   11   13   22                                                       
CONECT   12   14   22                                                       
CONECT   13   11   24                                                       
CONECT   14   12   24                                                       
CONECT   15   17   22                                                       
CONECT   16   18   26                                                       
CONECT   17   15   33                                                       
CONECT   18   16   37                                                       
CONECT   19   23   25                                                       
CONECT   20    1    2   27                                                  
CONECT   21    3   29   36                                                  
CONECT   22   11   12   15                                                  
CONECT   23    9   10   19                                                  
CONECT   24   13   14   42                                                  
CONECT   25   19   30   34                                                  
CONECT   26   16   28   42                                                  
CONECT   27   20   32   35                                                  
CONECT   28   26   31   37                                                  
CONECT   29   21   35   38                                                  
CONECT   30   25   33   39                                                  
CONECT   31   28   34   40                                                  
CONECT   32   27   37   41                                                  
CONECT   33   17   30                                                       
CONECT   34   25   31                                                       
CONECT   35   27   29                                                       
CONECT   36    4    5   21                                                  
CONECT   37   18   28   32                                                  
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   24   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0029338
HETATM    1  C1  UNL     1       0.791  -1.377  -3.324  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.661  -1.675  -2.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.955  -2.346  -2.576  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.063  -0.388  -1.463  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.921  -0.649  -0.325  1.00  0.00           N  
HETATM    6  C5  UNL     1       4.086  -0.051  -0.305  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.481   0.804  -1.340  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.055  -0.239   0.809  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.474  -1.268   1.752  1.00  0.00           C  
HETATM   10  N2  UNL     1       6.363  -0.550   0.324  1.00  0.00           N  
HETATM   11  C8  UNL     1       7.301  -0.746   1.398  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.354  -1.643  -0.625  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.861   0.360  -1.060  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.140   0.761  -2.053  1.00  0.00           O  
HETATM   15  N3  UNL     1       0.403   0.691   0.196  1.00  0.00           N  
HETATM   16  C11 UNL     1       0.905   0.415   1.507  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.590   1.656   2.343  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.115   2.513   1.386  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.031   3.466   1.837  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.353   3.495   1.272  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.603   3.939   0.021  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.921   3.900  -0.526  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.962   3.402   0.222  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.662   2.980   1.503  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.348   3.017   2.058  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.273   3.030  -0.458  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.196   1.798  -1.135  1.00  0.00           C  
HETATM   28  N4  UNL     1      -5.020   1.594  -1.847  1.00  0.00           N  
HETATM   29  C22 UNL     1      -3.831   1.205  -1.616  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.767   1.684  -2.450  1.00  0.00           O  
HETATM   31  C23 UNL     1      -3.510   0.278  -0.529  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.191  -1.133  -1.154  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.888  -2.101  -0.085  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.926  -2.806   0.476  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.733  -3.736   1.484  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.461  -3.951   1.929  1.00  0.00           C  
HETATM   37  C29 UNL     1      -1.422  -3.244   1.367  1.00  0.00           C  
HETATM   38  C30 UNL     1      -1.622  -2.305   0.347  1.00  0.00           C  
HETATM   39  N5  UNL     1      -2.875   0.532   0.600  1.00  0.00           N  
HETATM   40  C31 UNL     1      -1.825   0.777   1.153  1.00  0.00           C  
HETATM   41  O5  UNL     1      -1.581   0.341   2.489  1.00  0.00           O  
HETATM   42  C32 UNL     1      -0.824   1.511   0.448  1.00  0.00           C  
HETATM   43  H1  UNL     1       0.880  -2.192  -4.095  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.117  -0.403  -3.761  1.00  0.00           H  
HETATM   45  H3  UNL     1      -0.258  -1.270  -3.015  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.107  -2.328  -1.436  1.00  0.00           H  
HETATM   47  H5  UNL     1       3.630  -2.317  -1.714  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.665  -3.375  -2.894  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.300  -1.807  -3.471  1.00  0.00           H  
HETATM   50  H8  UNL     1       2.620   0.273  -2.160  1.00  0.00           H  
HETATM   51  H9  UNL     1       4.297   1.807  -1.306  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.118   0.754   1.346  1.00  0.00           H  
HETATM   53  H11 UNL     1       3.973  -0.746   2.573  1.00  0.00           H  
HETATM   54  H12 UNL     1       3.752  -1.895   1.195  1.00  0.00           H  
HETATM   55  H13 UNL     1       5.313  -1.917   2.104  1.00  0.00           H  
HETATM   56  H14 UNL     1       8.302  -0.375   1.071  1.00  0.00           H  
HETATM   57  H15 UNL     1       7.357  -1.814   1.715  1.00  0.00           H  
HETATM   58  H16 UNL     1       6.955  -0.143   2.266  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.367  -2.127  -0.557  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.230  -1.184  -1.628  1.00  0.00           H  
HETATM   61  H19 UNL     1       5.626  -2.421  -0.384  1.00  0.00           H  
HETATM   62  H20 UNL     1       1.996   0.277   1.597  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.478  -0.515   1.953  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.154   1.456   3.312  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.569   2.187   2.588  1.00  0.00           H  
HETATM   66  H24 UNL     1       0.674   3.017   0.728  1.00  0.00           H  
HETATM   67  H25 UNL     1      -1.896   4.411  -0.727  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.855   4.364  -1.564  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.294   2.570   2.345  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.291   2.643   3.124  1.00  0.00           H  
HETATM   71  H29 UNL     1      -7.244   3.431  -0.575  1.00  0.00           H  
HETATM   72  H30 UNL     1      -7.051   1.153  -1.033  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.750   1.341  -3.408  1.00  0.00           H  
HETATM   74  H32 UNL     1      -4.605   0.002  -0.167  1.00  0.00           H  
HETATM   75  H33 UNL     1      -2.263  -1.017  -1.747  1.00  0.00           H  
HETATM   76  H34 UNL     1      -4.050  -1.462  -1.731  1.00  0.00           H  
HETATM   77  H35 UNL     1      -4.964  -2.671   0.155  1.00  0.00           H  
HETATM   78  H36 UNL     1      -4.577  -4.266   1.897  1.00  0.00           H  
HETATM   79  H37 UNL     1      -2.320  -4.681   2.720  1.00  0.00           H  
HETATM   80  H38 UNL     1      -0.408  -3.418   1.724  1.00  0.00           H  
HETATM   81  H39 UNL     1      -0.747  -1.812  -0.022  1.00  0.00           H  
HETATM   82  H40 UNL     1      -2.295   0.437   3.199  1.00  0.00           H  
HETATM   83  H41 UNL     1      -1.076   2.092  -0.418  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5   13   50
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   51
CONECT    8    9   10   52
CONECT    9   53   54   55
CONECT   10   11   12
CONECT   11   56   57   58
CONECT   12   59   60   61
CONECT   13   14   14   15
CONECT   15   16   42
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   42   66
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   67
CONECT   22   23   23   68
CONECT   23   24   26
CONECT   24   25   25   69
CONECT   25   70
CONECT   26   27   27   71
CONECT   27   28   72
CONECT   28   29   29
CONECT   29   30   31
CONECT   30   73
CONECT   31   32   39   74
CONECT   32   33   75   76
CONECT   33   34   34   38
CONECT   34   35   77
CONECT   35   36   36   78
CONECT   36   37   79
CONECT   37   38   38   80
CONECT   38   81
CONECT   39   40   40
CONECT   40   41   42
CONECT   41   82
CONECT   42   83
END

HMDB0029338
     RDKit          3D
Mauritine A
 83 86  0  0  0  0  0  0  0  0999 V2000
    0.7909   -1.3767   -3.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -1.6752   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -2.3457   -2.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.3879   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -0.6493   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -0.0507   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    0.8041   -1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -0.2387    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -1.2681    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -0.5504    0.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -0.7458    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.6431   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.3605   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.7613   -2.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.6905    0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.4153    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.6565    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    2.5132    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    3.4662    1.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    3.4945    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    3.9387    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    3.8998   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    3.4020    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    2.9798    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    3.0167    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    3.0295   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962    1.7976   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    1.5943   -1.8469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    1.2051   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.6842   -2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.2779   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -1.1330   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.1005   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -2.8062    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -3.7357    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -3.9507    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -3.2444    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -2.3049    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.5319    0.6003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.7765    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    0.3409    2.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    1.5115    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -2.1916   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.4035   -3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.2699   -3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.3281   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -2.3172   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -3.3748   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.8070   -3.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    0.2728   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.8071   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    0.7536    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.7464    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -1.8949    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.9165    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -0.3751    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3569   -1.8141    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.1432    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -2.1272   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -1.1842   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -2.4210   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    0.2773    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.5145    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    1.4564    3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1872    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    3.0169    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    4.4113   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    4.3643   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    2.5698    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    2.6435    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438    3.4307   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512    1.1534   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.3408   -3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    0.0017   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -1.0170   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -1.4625   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -2.6707    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -4.2665    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -4.6806    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -3.4185    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.8120   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    0.4371    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    2.0918   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 15  1  0
 42 18  1  0
 25 20  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 21 67  1  0
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 24 69  1  0
 25 70  1  0
 26 71  1  0
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 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 41 82  1  0
 42 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{1-[(13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propanimidate	Generator

Chemical Formula

C₃₂H₄₁N₅O₅

Average Molecular Weight

575.6984

Monoisotopic Molecular Weight

575.310769447

IUPAC Name

(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

Traditional Name

(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

CAS Registry Number

38478-72-7

SMILES

CC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C12

InChI Identifier

InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-

InChI Key

OGCOHPMZUTVUAD-ICFOKQHNSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029338)

Cellular substructure

Membrane (HMDB: HMDB0029338)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029338)

Source

Endogenous

Endogenous (HMDB: HMDB0029338)

Plant

Plant (HMDB: HMDB0029338)

Exogenous

Food

Food (HMDB: HMDB0029338)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	104 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.08	ALOGPS
logP	2.06	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-0.072	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.03 m³·mol⁻¹	ChemAxon
Polarizability	61.11 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]-	272.975	30932474
DeepCCS	[M+Na]+	247.27	30932474
AllCCS	[M+H]+	240.3	32859911
AllCCS	[M+H-H2O]+	239.1	32859911
AllCCS	[M+NH4]+	241.3	32859911
AllCCS	[M+Na]+	241.6	32859911
AllCCS	[M-H]-	223.8	32859911
AllCCS	[M+Na-2H]-	226.2	32859911
AllCCS	[M+HCOO]-	229.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mauritine A	CC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C12	5223.8	Standard polar	33892256
Mauritine A	CC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C12	4260.0	Standard non polar	33892256
Mauritine A	CC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C12	4371.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mauritine A,1TMS,isomer #1	CC(C)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C3	4291.0	Semi standard non polar	33892256
Mauritine A,1TMS,isomer #2	CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C3	4340.1	Semi standard non polar	33892256
Mauritine A,1TMS,isomer #3	CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C)C21)C=C3	4306.7	Semi standard non polar	33892256
Mauritine A,2TMS,isomer #1	CC(C)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C3	4178.2	Semi standard non polar	33892256
Mauritine A,2TMS,isomer #2	CC(C)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C)C21)C=C3	4148.5	Semi standard non polar	33892256
Mauritine A,2TMS,isomer #3	CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C)C21)C=C3	4212.3	Semi standard non polar	33892256
Mauritine A,3TMS,isomer #1	CC(C)C(/N=C(\O[Si](C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C)C21)C=C3	4100.8	Semi standard non polar	33892256
Mauritine A,1TBDMS,isomer #1	CC(C)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C3	4486.3	Semi standard non polar	33892256
Mauritine A,1TBDMS,isomer #2	CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C(C)(C)C)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C3	4529.0	Semi standard non polar	33892256
Mauritine A,1TBDMS,isomer #3	CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C(C)(C)C)C21)C=C3	4500.3	Semi standard non polar	33892256
Mauritine A,2TBDMS,isomer #1	CC(C)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C(C)(C)C)C(CC4=CC=CC=C4)/N=C(/O)C21)C=C3	4544.2	Semi standard non polar	33892256
Mauritine A,2TBDMS,isomer #2	CC(C)C(/N=C(\O[Si](C)(C)C(C)(C)C)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C(C)(C)C)C21)C=C3	4508.1	Semi standard non polar	33892256
Mauritine A,2TBDMS,isomer #3	CC(C)C(/N=C(\O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(/C=C\N=C(\O[Si](C)(C)C(C)(C)C)C(CC4=CC=CC=C4)/N=C(/O[Si](C)(C)C(C)(C)C)C21)C=C3	4550.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000000000-5a10b1a540710708aba2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9000000000-b20d026addfaf27696b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS ("Mauritine A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mauritine A GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 10V, Positive-QTOF	splash10-00b9-9102560000-2b384b7bd891bff21a05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 20V, Positive-QTOF	splash10-00di-9000000000-8f6dc65aec69c007159f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 40V, Positive-QTOF	splash10-00di-9001000000-c102f956986e1a84d71e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 10V, Negative-QTOF	splash10-00di-0100390000-395004c15a093d21f463	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 20V, Negative-QTOF	splash10-056r-3718970000-4cc81bee24e629379dc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 40V, Negative-QTOF	splash10-004i-9404100000-ff058a2c75bec8b705f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 10V, Positive-QTOF	splash10-004i-0001590000-57acee0f29f459b1722f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 20V, Positive-QTOF	splash10-004i-5005920000-7265ad9fcce44d811f8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 40V, Positive-QTOF	splash10-006x-9000000000-96c5d4281e1fe27dcd42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 10V, Negative-QTOF	splash10-00fr-0000890000-4b499232ba489daa36b4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 20V, Negative-QTOF	splash10-00b9-3209640000-ecba413f16d862c1ad10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mauritine A 40V, Negative-QTOF	splash10-002f-9424300000-66bf38437be172512772	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB000399

KNApSAcK ID

Not Available

Chemspider ID

4477635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319311

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Mauritine A (HMDB0029338)

MOL for HMDB0029338 (Mauritine A)

3D MOL for HMDB0029338 (Mauritine A)

3D SDF for HMDB0029338 (Mauritine A)

3D-SDF for HMDB0029338 (Mauritine A)

PDB for HMDB0029338 (Mauritine A)

3D PDB for HMDB0029338 (Mauritine A)

SMILES for HMDB0029338 (Mauritine A)

INCHI for HMDB0029338 (Mauritine A)

Structure for HMDB0029338 (Mauritine A)

3D Structure for HMDB0029338 (Mauritine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra