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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:43:33 UTC

Update Date

2021-09-24 10:43:33 UTC

HMDB ID

HMDB0304560

Secondary Accession Numbers

None

Metabolite Identification

Common Name

isoleucine betaine

Description

isoleucine betaine belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, isoleucine betaine is considered to be a flavonoid. isoleucine betaine has been detected, but not quantified in, several different foods, such as hard wheats (Triticum durum), common buckwheats (Fagopyrum esculentum), oriental wheats (Triticum turanicum), soy beans (Glycine max), and red rice (Oryza rufipogon). This could make isoleucine betaine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on isoleucine betaine.

Structure

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

  Mrv1652308141918262D          

 41 45  0  0  1  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  6  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  1  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 18  1  1  0  0  0
 23 26  1  0  0  0  0
 26 25  1  0  0  0  0
 24 27  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  2  0  0  0  0
 31 13  1  0  0  0  0
 19 32  1  1  0  0  0
 20 33  1  6  0  0  0
 34 21  1  0  0  0  0
 22 35  1  6  0  0  0
 23 36  1  1  0  0  0
 24 37  1  6  0  0  0
  9 38  1  0  0  0  0
 27 38  1  0  0  0  0
 39 14  1  0  0  0  0
 39 15  1  0  0  0  0
 16 40  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  6  0  0  0
 27 41  1  1  0  0  0
M  END

HMDB0304560
     RDKit          3D
isoleucine betaine
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.6842    0.4357   -3.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.5542   -2.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6493    1.0837   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.2922   -0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.1081    0.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.4273    1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9818   -1.3950    1.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1393   -0.6141    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.5623    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    0.9497    3.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.2689    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    0.8024    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    1.4749    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.1527   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400    2.0355   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    3.2495   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    4.1421   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439    3.8229   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    4.7593   -1.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787    2.5948   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    1.7022   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    0.0218   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.7585   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -1.8046   -1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.3527    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -1.0725    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.2103   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -2.7199    2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -3.7124    2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2865   -4.6726    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -5.6159    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -3.4835    2.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2258   -3.8226    3.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -2.0498    2.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5296   -2.0410    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    1.1413   -0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0488    0.5501    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    1.4303   -1.9690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5086    0.2768   -2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2214   -2.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1749    3.4568   -1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -0.5497   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.3003   -3.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    0.5929   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    2.3115   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.4859   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0306    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -1.0612    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    1.7923    3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.1733    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    3.5748    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    5.1097    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    5.4266   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    2.3775   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    0.7611   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.3188   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -2.7982   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -4.4104    2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -4.1974   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -5.2657    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -6.1648    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -4.1366    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -3.7530    4.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.5652    3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -2.6791    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    2.1437   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    0.8317    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    2.0159   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.3461   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    2.4812   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    4.0569   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 26  8  1  0
 25 12  1  0
 21 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
 10 49  1  0
 11 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 27 57  1  0
 29 58  1  1
 30 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  6
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  6
 41 71  1  0
M  END

  Mrv1652308141918262D          

 41 45  0  0  1  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  6  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  1  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 18  1  1  0  0  0
 23 26  1  0  0  0  0
 26 25  1  0  0  0  0
 24 27  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  2  0  0  0  0
 31 13  1  0  0  0  0
 19 32  1  1  0  0  0
 20 33  1  6  0  0  0
 34 21  1  0  0  0  0
 22 35  1  6  0  0  0
 23 36  1  1  0  0  0
 24 37  1  6  0  0  0
  9 38  1  0  0  0  0
 27 38  1  0  0  0  0
 39 14  1  0  0  0  0
 39 15  1  0  0  0  0
 16 40  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  6  0  0  0
 27 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304560

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1

> <INCHI_KEY>
BGPMMCPSTAYIEL-UTKQBPCESA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.523

> <EXACT_MASS>
578.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.521709429480254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.7745574503333336

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.712333635195739

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.13758625723856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826114733837

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
136.90179999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304560
     RDKit          3D
isoleucine betaine
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.6842    0.4357   -3.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.5542   -2.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6493    1.0837   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.2922   -0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.1081    0.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.4273    1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9818   -1.3950    1.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1393   -0.6141    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.5623    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    0.9497    3.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.2689    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    0.8024    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    1.4749    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.1527   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400    2.0355   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    3.2495   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    4.1421   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439    3.8229   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    4.7593   -1.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787    2.5948   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    1.7022   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    0.0218   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.7585   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -1.8046   -1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.3527    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -1.0725    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.2103   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -2.7199    2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -3.7124    2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2865   -4.6726    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -5.6159    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -3.4835    2.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2258   -3.8226    3.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -2.0498    2.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5296   -2.0410    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    1.1413   -0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0488    0.5501    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    1.4303   -1.9690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5086    0.2768   -2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2214   -2.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1749    3.4568   -1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -0.5497   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.3003   -3.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    0.5929   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    2.3115   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.4859   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0306    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -1.0612    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    1.7923    3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.1733    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    3.5748    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    5.1097    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    5.4266   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    2.3775   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    0.7611   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.3188   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -2.7982   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -4.4104    2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -4.1974   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -5.2657    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -6.1648    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -4.1366    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -3.7530    4.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.5652    3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -2.6791    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    2.1437   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    0.8317    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    2.0159   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.3461   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    2.4812   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    4.0569   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 26  8  1  0
 25 12  1  0
 21 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
 10 49  1  0
 11 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 27 57  1  0
 29 58  1  1
 30 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  6
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  6
 41 71  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   14                                                       
CONECT    7   13   15                                                       
CONECT    8   16   28                                                       
CONECT    9    1   19   38                                                  
CONECT   10    2    3   14                                                  
CONECT   11    4    5   29                                                  
CONECT   12    6   17   30                                                  
CONECT   13    7   18   31                                                  
CONECT   14    6   10   39                                                  
CONECT   15    7   17   39                                                  
CONECT   16    8   20   40                                                  
CONECT   17   12   15   21                                                  
CONECT   18   13   21   25                                                  
CONECT   19    9   22   32                                                  
CONECT   20   16   23   33                                                  
CONECT   21   17   18   34                                                  
CONECT   22   19   24   35                                                  
CONECT   23   20   26   36                                                  
CONECT   24   22   27   37                                                  
CONECT   25   18   26   40                                                  
CONECT   26   23   25   41                                                  
CONECT   27   24   38   41                                                  
CONECT   28    8                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38    9   27                                                       
CONECT   39   14   15                                                       
CONECT   40   16   25                                                       
CONECT   41   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0304560
HETATM    1  C1  UNL     1      -1.684   0.436  -3.285  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.879   1.554  -2.292  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.649   1.084  -1.031  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.714   0.292  -0.512  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.492  -0.108   0.750  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.217  -1.427   1.061  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.982  -1.395   1.966  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.139  -0.614   1.462  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.454   0.562   2.165  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.424   0.950   3.206  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.551   1.269   1.832  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.360   0.802   0.783  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.426   1.475   0.456  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.279   1.153  -0.496  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.440   2.035  -0.743  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.410   3.250  -0.114  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.454   4.142  -0.259  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.544   3.823  -1.043  1.00  0.00           C  
HETATM   19  O5  UNL     1       8.577   4.759  -1.158  1.00  0.00           O  
HETATM   20  C15 UNL     1       7.579   2.595  -1.684  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.503   1.702  -1.519  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.058   0.022  -1.217  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.930  -0.758  -0.933  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.723  -1.805  -1.601  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.079  -0.353   0.076  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.927  -1.072   0.439  1.00  0.00           C  
HETATM   27  O7  UNL     1       0.619  -2.210  -0.223  1.00  0.00           O  
HETATM   28  O8  UNL     1      -0.511  -2.720   2.076  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.397  -3.712   2.008  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.286  -4.673   0.829  1.00  0.00           C  
HETATM   31  O9  UNL     1      -2.329  -5.616   1.087  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.859  -3.484   2.202  1.00  0.00           C  
HETATM   33  O10 UNL     1      -3.226  -3.823   3.523  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.253  -2.050   2.004  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.530  -2.041   1.502  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.958   1.141  -0.528  1.00  0.00           C  
HETATM   37  O12 UNL     1      -5.049   0.550   0.104  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.320   1.430  -1.969  1.00  0.00           C  
HETATM   39  O13 UNL     1      -4.509   0.277  -2.720  1.00  0.00           O  
HETATM   40  C27 UNL     1      -3.190   2.221  -2.564  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.175   3.457  -1.866  1.00  0.00           O  
HETATM   42  H1  UNL     1      -1.524  -0.550  -2.813  1.00  0.00           H  
HETATM   43  H2  UNL     1      -2.532   0.300  -3.979  1.00  0.00           H  
HETATM   44  H3  UNL     1      -0.781   0.593  -3.944  1.00  0.00           H  
HETATM   45  H4  UNL     1      -1.056   2.312  -2.538  1.00  0.00           H  
HETATM   46  H5  UNL     1      -2.817  -0.486  -1.279  1.00  0.00           H  
HETATM   47  H6  UNL     1      -2.154  -2.031   0.199  1.00  0.00           H  
HETATM   48  H7  UNL     1      -1.288  -1.061   2.954  1.00  0.00           H  
HETATM   49  H8  UNL     1      -0.179   1.792   3.696  1.00  0.00           H  
HETATM   50  H9  UNL     1       1.791   2.173   2.368  1.00  0.00           H  
HETATM   51  H10 UNL     1       4.557   3.575   0.519  1.00  0.00           H  
HETATM   52  H11 UNL     1       6.401   5.110   0.256  1.00  0.00           H  
HETATM   53  H12 UNL     1       8.469   5.427  -1.937  1.00  0.00           H  
HETATM   54  H13 UNL     1       8.435   2.378  -2.284  1.00  0.00           H  
HETATM   55  H14 UNL     1       6.555   0.761  -2.035  1.00  0.00           H  
HETATM   56  H15 UNL     1       4.730  -0.319  -2.032  1.00  0.00           H  
HETATM   57  H16 UNL     1       0.913  -2.798  -0.923  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.105  -4.410   2.893  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.601  -4.197  -0.117  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.396  -5.266   0.768  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.495  -6.165   0.257  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.446  -4.137   1.460  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.383  -3.753   4.039  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.177  -1.565   3.015  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.072  -2.679   2.040  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.763   2.144  -0.070  1.00  0.00           H  
HETATM   67  H26 UNL     1      -5.079   0.832   1.067  1.00  0.00           H  
HETATM   68  H27 UNL     1      -5.311   2.016  -1.973  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.300   0.346  -3.320  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.330   2.481  -3.637  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.479   4.057  -2.293  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   34   47
CONECT    7    8   28   48
CONECT    8    9    9   26
CONECT    9   10   11
CONECT   10   49
CONECT   11   12   12   50
CONECT   12   13   25
CONECT   13   14
CONECT   14   15   22   22
CONECT   15   16   16   21
CONECT   16   17   51
CONECT   17   18   18   52
CONECT   18   19   20
CONECT   19   53
CONECT   20   21   21   54
CONECT   21   55
CONECT   22   23   56
CONECT   23   24   24   25
CONECT   25   26   26
CONECT   26   27
CONECT   27   57
CONECT   28   29
CONECT   29   30   32   58
CONECT   30   31   59   60
CONECT   31   61
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   64
CONECT   35   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70
CONECT   41   71
END

HMDB0304560
     RDKit          3D
isoleucine betaine
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.6842    0.4357   -3.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.5542   -2.2923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6493    1.0837   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.2922   -0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.1081    0.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.4273    1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9818   -1.3950    1.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1393   -0.6141    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.5623    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    0.9497    3.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.2689    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    0.8024    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    1.4749    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.1527   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400    2.0355   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    3.2495   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    4.1421   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439    3.8229   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    4.7593   -1.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787    2.5948   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    1.7022   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    0.0218   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.7585   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -1.8046   -1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.3527    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -1.0725    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.2103   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -2.7199    2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -3.7124    2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2865   -4.6726    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -5.6159    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -3.4835    2.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2258   -3.8226    3.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -2.0498    2.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5296   -2.0410    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    1.1413   -0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0488    0.5501    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    1.4303   -1.9690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5086    0.2768   -2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2214   -2.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1749    3.4568   -1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -0.5497   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.3003   -3.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    0.5929   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    2.3115   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.4859   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0306    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -1.0612    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    1.7923    3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.1733    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    3.5748    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    5.1097    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    5.4266   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    2.3775   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    0.7611   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.3188   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -2.7982   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -4.4104    2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -4.1974   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -5.2657    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -6.1648    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -4.1366    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -3.7530    4.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.5652    3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -2.6791    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    2.1437   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    0.8317    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    2.0159   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.3461   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    2.4812   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    4.0569   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 26  8  1  0
 25 12  1  0
 21 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  6
  4 46  1  6
  6 47  1  6
  7 48  1  1
 10 49  1  0
 11 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 27 57  1  0
 29 58  1  1
 30 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  6
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  6
 41 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.523

Monoisotopic Molecular Weight

578.163555646

IUPAC Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1

InChI Key

BGPMMCPSTAYIEL-UTKQBPCESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
C-glycosyl compound
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304560)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.07	ALOGPS
logP	-0.77	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	56.52 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	232.069	32859911
AllCCS	[M+H-H2O]+	230.543	32859911
AllCCS	[M+Na]+	233.844	32859911
AllCCS	[M+NH4]+	233.453	32859911
AllCCS	[M-H]-	229.802	32859911
AllCCS	[M+Na-2H]-	232.164	32859911
AllCCS	[M+HCOO]-	234.905	32859911
DeepCCS	[M+H]+	221.975	30932474
DeepCCS	[M-H]-	219.923	30932474
DeepCCS	[M-2H]-	253.801	30932474
DeepCCS	[M+Na]+	228.112	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
isoleucine betaine,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4885.0	Semi standard non polar	33892256
isoleucine betaine,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4682.4	Standard non polar	33892256
isoleucine betaine,2TMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	7047.1	Standard polar	33892256
isoleucine betaine,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4757.9	Semi standard non polar	33892256
isoleucine betaine,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4664.2	Standard non polar	33892256
isoleucine betaine,3TMS,isomer #10	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6490.7	Standard polar	33892256
isoleucine betaine,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4769.1	Semi standard non polar	33892256
isoleucine betaine,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4717.0	Standard non polar	33892256
isoleucine betaine,3TMS,isomer #19	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6565.7	Standard polar	33892256
isoleucine betaine,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4738.4	Semi standard non polar	33892256
isoleucine betaine,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4665.2	Standard non polar	33892256
isoleucine betaine,3TMS,isomer #23	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6476.6	Standard polar	33892256
isoleucine betaine,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4714.6	Semi standard non polar	33892256
isoleucine betaine,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4667.7	Standard non polar	33892256
isoleucine betaine,3TMS,isomer #24	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6429.4	Standard polar	33892256
isoleucine betaine,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4745.3	Semi standard non polar	33892256
isoleucine betaine,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4674.7	Standard non polar	33892256
isoleucine betaine,3TMS,isomer #25	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6445.1	Standard polar	33892256
isoleucine betaine,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4769.3	Semi standard non polar	33892256
isoleucine betaine,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4654.7	Standard non polar	33892256
isoleucine betaine,3TMS,isomer #4	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6532.1	Standard polar	33892256
isoleucine betaine,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4701.9	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4687.7	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #12	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6182.5	Standard polar	33892256
isoleucine betaine,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4665.8	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4643.8	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #16	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6115.8	Standard polar	33892256
isoleucine betaine,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4643.8	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4643.5	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #17	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6077.8	Standard polar	33892256
isoleucine betaine,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4679.6	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4651.8	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #18	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6076.4	Standard polar	33892256
isoleucine betaine,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4706.9	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4691.8	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #27	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6173.9	Standard polar	33892256
isoleucine betaine,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4701.2	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	4638.9	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #3	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O[Si](C)(C)C)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6156.2	Standard polar	33892256
isoleucine betaine,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4669.7	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4642.5	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #31	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6109.6	Standard polar	33892256
isoleucine betaine,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4664.8	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4641.2	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #32	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6077.8	Standard polar	33892256
isoleucine betaine,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4681.8	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4650.2	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #33	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O[Si](C)(C)C)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6071.4	Standard polar	33892256
isoleucine betaine,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4679.5	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4694.4	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #47	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	6133.3	Standard polar	33892256
isoleucine betaine,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4658.6	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4696.1	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #48	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	6095.5	Standard polar	33892256
isoleucine betaine,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4690.7	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4703.7	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #49	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	6094.1	Standard polar	33892256
isoleucine betaine,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4659.0	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4630.6	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #53	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	6058.4	Standard polar	33892256
isoleucine betaine,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4662.7	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4656.3	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #54	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	5999.4	Standard polar	33892256
isoleucine betaine,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4663.8	Semi standard non polar	33892256
isoleucine betaine,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4644.9	Standard non polar	33892256
isoleucine betaine,4TMS,isomer #55	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6014.9	Standard polar	33892256
isoleucine betaine,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5284.9	Semi standard non polar	33892256
isoleucine betaine,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	5152.9	Standard non polar	33892256
isoleucine betaine,2TBDMS,isomer #5	C[C@@H]1O[C@@H](O[C@H]2[C@H](C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O	6848.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - isoleucine betaine 10V, Negative-QTOF	splash10-004i-0000090000-205d908166a11e471cd9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - isoleucine betaine 20V, Negative-QTOF	splash10-004i-0000090000-6ecc991f16d1ad27701f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - isoleucine betaine 40V, Negative-QTOF	splash10-0a4i-0900530000-72a2c6f9d30c8b330d1e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - isoleucine betaine 10V, Positive-QTOF	splash10-004i-0000090000-ed76a1e0332f66700602	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - isoleucine betaine 20V, Positive-QTOF	splash10-004i-0000090000-ed76a1e0332f66700602	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - isoleucine betaine 40V, Positive-QTOF	splash10-03fr-0400980000-47966bd34e0edcb1d205	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093499

KNApSAcK ID

C00006221

Chemspider ID

22913334

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23844078

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

Not Available

Showing metabocard for isoleucine betaine (HMDB0304560)

MOL for HMDB0304560 (isoleucine betaine)

3D MOL for HMDB0304560 (isoleucine betaine)

3D SDF for HMDB0304560 (isoleucine betaine)

3D-SDF for HMDB0304560 (isoleucine betaine)

PDB for HMDB0304560 (isoleucine betaine)

3D PDB for HMDB0304560 (isoleucine betaine)

SMILES for HMDB0304560 (isoleucine betaine)

INCHI for HMDB0304560 (isoleucine betaine)

Structure for HMDB0304560 (isoleucine betaine)

3D Structure for HMDB0304560 (isoleucine betaine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra