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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:53:01 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039421

Secondary Accession Numbers

HMDB39421

Metabolite Identification

Common Name

Fenugreekine

Description

Fenugreekine belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Fenugreekine is found, on average, in the highest concentration within fenugreeks (Trigonella foenum-graecum). Fenugreekine has also been detected, but not quantified in, herbs and spices. This could make fenugreekine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fenugreekine.

Structure

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


  Mrv0541 02241221292D          

 44 48  0  0  1  0            999 V2000
   -7.8149   -7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354   -7.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1203   -7.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7848   -6.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -6.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794   -7.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6287   -5.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0412   -5.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4892   -4.4007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7355   -4.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8217   -5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -4.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -4.3237    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -3.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -5.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -3.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -4.3237    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -5.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -3.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -4.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -4.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2661   -4.4007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2860   -5.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1265   -5.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9335   -5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -6.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -7.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -7.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834   -6.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -7.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -8.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -4.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -3.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6607   -3.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8617   -4.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408   -7.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4257   -6.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2764   -8.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  1  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  1  0  0  0
 24 39  1  1  0  0  0
  9 40  1  6  0  0  0
  8 41  1  6  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0039421
     RDKit          3D
Fenugreekine
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.9384    3.2970   -0.7444 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617    2.2256   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    2.2065   -2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    1.0920   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    0.8275    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174   -0.1941    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299   -0.9486    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -0.6790    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333   -1.3842   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1172   -0.3257   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -1.1007   -1.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7967   -0.2592   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.0469    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.8675   -0.0880 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1723    2.0014   -1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.7718    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    0.1715   -0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -1.4485   -0.6021 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3112   -2.3408   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.7097   -2.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.8047    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.0543    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -0.2667    0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8233   -0.8984    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081    0.2058   -0.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5864    0.2453   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8716    0.6119   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2210    0.7282   -2.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925    0.4382   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    0.4046   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1959    0.8442   -1.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3090    0.0378    0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3372   -0.2911    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0269   -0.2435    1.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    0.1191   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.3097    0.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8690    2.4618    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    0.6928    1.8511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5238    1.7123    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -2.1234   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5392   -3.3416   -0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -2.1248    0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5715   -3.4517    0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    0.3391   -0.6572 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    3.3015   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4072    4.2195   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    1.4246    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183   -0.3943    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -1.7438    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.9549   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -1.5549   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.4562   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.8194   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    1.2591    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.0965   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.8052    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.4683    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    0.4582    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    0.5299   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    0.8044   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3158    1.9187   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8296    0.2856   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5100   -0.5864    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.3916    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    2.5110   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    0.2131    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    2.6034    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -1.7545    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -3.1561   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.6163    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -3.7264   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 25 59  1  6
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  1
 37 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
M  END


  Mrv0541 02241221292D          

 44 48  0  0  1  0            999 V2000
   -7.8149   -7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354   -7.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1203   -7.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7848   -6.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -6.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794   -7.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6287   -5.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0412   -5.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4892   -4.4007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7355   -4.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8217   -5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -4.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -4.3237    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -3.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -5.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -3.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -4.3237    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -5.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -3.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -4.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -4.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2661   -4.4007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2860   -5.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1265   -5.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9335   -5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -6.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -7.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -7.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834   -6.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -7.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -8.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -4.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -3.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6607   -3.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8617   -4.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9408   -7.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4257   -6.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2764   -8.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  1  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  1  0  0  0
 24 39  1  1  0  0  0
  9 40  1  6  0  0  0
  8 41  1  6  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039421

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1

> <INCHI_KEY>
LFERELMXERXKKQ-KMXXXSRASA-N

> <FORMULA>
C21H27N7O14P2

> <MOLECULAR_WEIGHT>
663.4251

> <EXACT_MASS>
663.109121631

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.65457176114825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-6.281991785582461

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671029249758491

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574382315197315

> <JCHEM_PKA_STRONGEST_BASIC>
4.9966936922159135

> <JCHEM_POLAR_SURFACE_AREA>
327.27

> <JCHEM_REFRACTIVITY>
140.47859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039421
     RDKit          3D
Fenugreekine
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.9384    3.2970   -0.7444 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617    2.2256   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    2.2065   -2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    1.0920   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    0.8275    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174   -0.1941    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299   -0.9486    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -0.6790    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333   -1.3842   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1172   -0.3257   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -1.1007   -1.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7967   -0.2592   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.0469    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.8675   -0.0880 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1723    2.0014   -1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.7718    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    0.1715   -0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -1.4485   -0.6021 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3112   -2.3408   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.7097   -2.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.8047    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.0543    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -0.2667    0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8233   -0.8984    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081    0.2058   -0.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5864    0.2453   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8716    0.6119   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2210    0.7282   -2.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925    0.4382   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    0.4046   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1959    0.8442   -1.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3090    0.0378    0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3372   -0.2911    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0269   -0.2435    1.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    0.1191   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.3097    0.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8690    2.4618    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    0.6928    1.8511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5238    1.7123    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -2.1234   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5392   -3.3416   -0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -2.1248    0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5715   -3.4517    0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    0.3391   -0.6572 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    3.3015   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4072    4.2195   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    1.4246    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183   -0.3943    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -1.7438    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.9549   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -1.5549   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.4562   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.8194   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    1.2591    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.0965   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.8052    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.4683    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    0.4582    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    0.5299   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    0.8044   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3158    1.9187   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8296    0.2856   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5100   -0.5864    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.3916    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    2.5110   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    0.2131    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    2.6034    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -1.7545    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -3.1561   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.6163    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -3.7264   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 25 59  1  6
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  1
 37 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -14.588 -14.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.119 -14.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.025 -13.667   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -16.398 -12.260   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -14.867 -12.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.962 -13.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.240 -10.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.010  -9.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.980  -8.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.573  -8.841   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.734 -10.373   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -11.239  -8.071   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.906  -8.841   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -8.572  -8.071   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -9.342  -6.737   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.802  -9.405   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.238  -7.301   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -5.905  -8.071   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -6.675  -9.405   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.135  -6.737   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.571  -8.841   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.237  -8.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.903  -8.841   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.497  -8.215   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.534  -9.359   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.236 -10.693   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.743 -10.373   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.390 -12.100   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.380 -13.433   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.651 -14.578   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.057 -13.951   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.897 -12.420   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.142 -11.515   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.549 -12.141   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.710 -13.672   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.464 -14.578   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.625 -16.109   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       2.065  -9.198   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.176  -6.708   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.300  -6.708   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -16.542  -9.198   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -18.556 -13.828   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -19.461 -12.582   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0     -19.183 -15.235   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   39                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   23                                                       
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   28   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   25                                                            
CONECT   39   24                                                            
CONECT   40    9                                                            
CONECT   41    8                                                            
CONECT   42    3   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0039421
HETATM    1  N1  UNL     1       9.938   3.297  -0.744  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.162   2.226  -1.106  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.740   2.207  -2.323  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.719   1.092  -0.311  1.00  0.00           C  
HETATM    5  C3  UNL     1       9.351   0.828   0.883  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.917  -0.194   1.710  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.830  -0.949   1.315  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.217  -0.679   0.147  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.033  -1.384  -0.355  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.117  -0.326  -0.714  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.047  -1.101  -1.187  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.797  -0.259  -1.210  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.284  -0.047   0.081  1.00  0.00           O  
HETATM   14  P1  UNL     1       0.899   0.868  -0.088  1.00  0.00           P  
HETATM   15  O4  UNL     1       1.172   2.001  -1.135  1.00  0.00           O  
HETATM   16  O5  UNL     1       0.640   1.772   1.364  1.00  0.00           O  
HETATM   17  O6  UNL     1      -0.486   0.172  -0.488  1.00  0.00           O  
HETATM   18  P2  UNL     1      -0.750  -1.449  -0.602  1.00  0.00           P  
HETATM   19  O7  UNL     1       0.311  -2.341  -0.208  1.00  0.00           O  
HETATM   20  O8  UNL     1      -1.060  -1.710  -2.329  1.00  0.00           O  
HETATM   21  O9  UNL     1      -2.298  -1.805   0.027  1.00  0.00           O  
HETATM   22  C10 UNL     1      -2.500  -1.054   1.242  1.00  0.00           C  
HETATM   23  C11 UNL     1      -3.689  -0.267   0.924  1.00  0.00           C  
HETATM   24  O10 UNL     1      -4.823  -0.898   0.385  1.00  0.00           O  
HETATM   25  C12 UNL     1      -5.308   0.206  -0.283  1.00  0.00           C  
HETATM   26  N2  UNL     1      -6.586   0.245  -0.886  1.00  0.00           N  
HETATM   27  C13 UNL     1      -6.872   0.612  -2.125  1.00  0.00           C  
HETATM   28  N3  UNL     1      -8.221   0.728  -2.254  1.00  0.00           N  
HETATM   29  C14 UNL     1      -8.792   0.438  -1.121  1.00  0.00           C  
HETATM   30  C15 UNL     1     -10.088   0.405  -0.684  1.00  0.00           C  
HETATM   31  N4  UNL     1     -11.196   0.844  -1.494  1.00  0.00           N  
HETATM   32  N5  UNL     1     -10.309   0.038   0.562  1.00  0.00           N  
HETATM   33  C16 UNL     1      -9.337  -0.291   1.427  1.00  0.00           C  
HETATM   34  N6  UNL     1      -8.027  -0.244   1.014  1.00  0.00           N  
HETATM   35  C17 UNL     1      -7.769   0.119  -0.238  1.00  0.00           C  
HETATM   36  C18 UNL     1      -5.348   1.310   0.867  1.00  0.00           C  
HETATM   37  O11 UNL     1      -4.869   2.462   0.312  1.00  0.00           O  
HETATM   38  C19 UNL     1      -4.324   0.693   1.851  1.00  0.00           C  
HETATM   39  O12 UNL     1      -3.524   1.712   2.317  1.00  0.00           O  
HETATM   40  C20 UNL     1       3.849  -2.123  -0.045  1.00  0.00           C  
HETATM   41  O13 UNL     1       3.539  -3.342  -0.614  1.00  0.00           O  
HETATM   42  C21 UNL     1       5.213  -2.125   0.663  1.00  0.00           C  
HETATM   43  O14 UNL     1       5.572  -3.452   0.786  1.00  0.00           O  
HETATM   44  N7  UNL     1       7.671   0.339  -0.657  1.00  0.00           N  
HETATM   45  H1  UNL     1      10.934   3.302  -0.612  1.00  0.00           H  
HETATM   46  H2  UNL     1       9.407   4.219  -0.534  1.00  0.00           H  
HETATM   47  H3  UNL     1      10.186   1.425   1.160  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.418  -0.394   2.663  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.482  -1.744   1.959  1.00  0.00           H  
HETATM   50  H6  UNL     1       6.299  -1.955  -1.237  1.00  0.00           H  
HETATM   51  H7  UNL     1       4.244  -1.555  -2.118  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.062  -0.456  -1.951  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.175   0.819  -1.451  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.029   1.259   1.926  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.865  -1.097  -2.530  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.719  -1.805   2.015  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.647  -0.468   1.524  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.359   0.458   0.031  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.511   0.530  -1.012  1.00  0.00           H  
HETATM   60  H16 UNL     1      -6.138   0.804  -2.904  1.00  0.00           H  
HETATM   61  H17 UNL     1     -11.316   1.919  -1.486  1.00  0.00           H  
HETATM   62  H18 UNL     1     -11.830   0.286  -2.048  1.00  0.00           H  
HETATM   63  H19 UNL     1      -9.510  -0.586   2.446  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.332   1.392   1.283  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.214   2.511  -0.650  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.880   0.213   2.685  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.772   2.603   1.912  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.063  -1.754   0.630  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.899  -3.156  -1.358  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.180  -1.616   1.631  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.930  -3.726  -0.116  1.00  0.00           H  
CONECT    1    2   45   46
CONECT    2    3    3    4
CONECT    4    5    5   44
CONECT    5    6   47
CONECT    6    7    7   48
CONECT    7    8   49
CONECT    8    9   44   44
CONECT    9   10   42   50
CONECT   10   11
CONECT   11   12   40   51
CONECT   12   13   52   53
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   54
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   55
CONECT   21   22
CONECT   22   23   56   57
CONECT   23   24   38   58
CONECT   24   25
CONECT   25   26   36   59
CONECT   26   27   35
CONECT   27   28   28   60
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   61   62
CONECT   32   33   33
CONECT   33   34   63
CONECT   34   35   35
CONECT   36   37   38   64
CONECT   37   65
CONECT   38   39   66
CONECT   39   67
CONECT   40   41   42   68
CONECT   41   69
CONECT   42   43   70
CONECT   43   71
END

HMDB0039421
     RDKit          3D
Fenugreekine
 71 75  0  0  0  0  0  0  0  0999 V2000
    9.9384    3.2970   -0.7444 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617    2.2256   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    2.2065   -2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    1.0920   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    0.8275    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174   -0.1941    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299   -0.9486    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   -0.6790    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333   -1.3842   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1172   -0.3257   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -1.1007   -1.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7967   -0.2592   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.0469    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.8675   -0.0880 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1723    2.0014   -1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.7718    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    0.1715   -0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -1.4485   -0.6021 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3112   -2.3408   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.7097   -2.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.8047    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.0543    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -0.2667    0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8233   -0.8984    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081    0.2058   -0.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5864    0.2453   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8716    0.6119   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2210    0.7282   -2.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925    0.4382   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    0.4046   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1959    0.8442   -1.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3090    0.0378    0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3372   -0.2911    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0269   -0.2435    1.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    0.1191   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.3097    0.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8690    2.4618    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    0.6928    1.8511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5238    1.7123    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -2.1234   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5392   -3.3416   -0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -2.1248    0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5715   -3.4517    0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    0.3391   -0.6572 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    3.3015   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4072    4.2195   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    1.4246    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183   -0.3943    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -1.7438    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.9549   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -1.5549   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.4562   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.8194   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    1.2591    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.0965   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -1.8052    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -0.4683    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    0.4582    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    0.5299   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    0.8044   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3158    1.9187   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8296    0.2856   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5100   -0.5864    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.3916    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    2.5110   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    0.2131    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    2.6034    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -1.7545    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -3.1561   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.6163    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -3.7264   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 25 59  1  6
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  1
 37 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
PAD	HMDB
6-[(2S,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyridine-2-carboximidate	Generator, HMDB

Chemical Formula

C₂₁H₂₇N₇O₁₄P₂

Average Molecular Weight

663.4251

Monoisotopic Molecular Weight

663.109121631

IUPAC Name

[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

Traditional Name

{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid

CAS Registry Number

55069-02-8

SMILES

NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1

InChI Key

LFERELMXERXKKQ-KMXXXSRASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
C-glycosyl compound
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
6-aminopurine
Monosaccharide phosphate
Purine
Pyridine carboxylic acid or derivatives
Imidazopyrimidine
2-heteroaryl carboxamide
Monoalkyl phosphate
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Pyridine
Azole
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Primary amine
Alcohol
Amine
Organonitrogen compound
Organooxygen compound
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	202 - 208 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	19350 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	3.15 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-6.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	327.27 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.48 m³·mol⁻¹	ChemAxon
Polarizability	57.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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+H]+	212.1	30932474
DeepCCS	[M-H]-	210.275	30932474
DeepCCS	[M-2H]-	244.176	30932474
DeepCCS	[M+Na]+	217.952	30932474
AllCCS	[M+H]+	235.4	32859911
AllCCS	[M+H-H2O]+	234.5	32859911
AllCCS	[M+NH4]+	236.2	32859911
AllCCS	[M+Na]+	236.4	32859911
AllCCS	[M-H]-	232.3	32859911
AllCCS	[M+Na-2H]-	234.7	32859911
AllCCS	[M+HCOO]-	237.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenugreekine	NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O	5239.3	Standard polar	33892256
Fenugreekine	NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O	3391.6	Standard non polar	33892256
Fenugreekine	NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O	5803.5	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 - Fenugreekine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01td-0401903000-41180d860659695687a6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenugreekine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - Fenugreekine 10V, Positive-QTOF	splash10-000i-0931104000-f91bb8253f044d903a06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 20V, Positive-QTOF	splash10-000i-0911000000-e7559e90e95d5c52ec01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 40V, Positive-QTOF	splash10-000i-0900000000-85d10e6b53f747547df2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 10V, Negative-QTOF	splash10-03e9-0900308000-93951bb77cb4b40784b3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 20V, Negative-QTOF	splash10-001i-1901100000-a46aae5f2908b6028ace	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 40V, Negative-QTOF	splash10-0a7i-3900000000-5a276c37bb06448067b0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 10V, Positive-QTOF	splash10-03dj-0110009000-3d572f003c6a3ae3fec2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 20V, Positive-QTOF	splash10-000i-0962017000-c89702406c5f20a4523a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 40V, Positive-QTOF	splash10-000i-0911000000-c46a89e8dcdffce052a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 10V, Negative-QTOF	splash10-03di-0000009000-322bd51654ca9a3687fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 20V, Negative-QTOF	splash10-0h0u-8201009000-318546366f608d3b3788	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenugreekine 40V, Negative-QTOF	splash10-0a6u-6918504000-5731f91a27a122282829	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

DB04071

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019002

KNApSAcK ID

Not Available

Chemspider ID

392166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

444170

PDB ID

PAD

ChEBI ID

172790

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1877111

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 Fenugreekine (HMDB0039421)

MOL for HMDB0039421 (Fenugreekine)

3D MOL for HMDB0039421 (Fenugreekine)

3D SDF for HMDB0039421 (Fenugreekine)

3D-SDF for HMDB0039421 (Fenugreekine)

PDB for HMDB0039421 (Fenugreekine)

3D PDB for HMDB0039421 (Fenugreekine)

SMILES for HMDB0039421 (Fenugreekine)

INCHI for HMDB0039421 (Fenugreekine)

Structure for HMDB0039421 (Fenugreekine)

3D Structure for HMDB0039421 (Fenugreekine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra