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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:46:35 UTC

Update Date

2021-09-24 10:46:35 UTC

HMDB ID

HMDB0304567

Secondary Accession Numbers

None

Metabolite Identification

Common Name

formononetin methylated

Description

formononetin methylated 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. formononetin methylated has been detected, but not quantified in, several different foods, such as red rice (Oryza rufipogon), flour, rice (Oryza sativa), common buckwheats (Fagopyrum esculentum), and soy beans (Glycine max). This could make formononetin methylated a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on formononetin methylated .

Structure

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

  Mrv1652308141918272D          

 42 46  0  0  1  0            999 V2000
   -2.1434    1.2375    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
   -1.4289    0.0000    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
    6.4302    4.5375    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
   -2.8579    0.0000    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
    0.0000    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
    6.4302    3.7125    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  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
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
   -2.1434   -1.2375    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
    7.8592    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
    7.8592    2.0625    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 16  1  1  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 23 26  1  0  0  0  0
 27  6  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  2  0  0  0  0
 31 11  1  0  0  0  0
 17 32  1  1  0  0  0
 33 18  1  0  0  0  0
 19 34  1  6  0  0  0
 20 35  1  1  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 23 38  1  6  0  0  0
 39 12  1  0  0  0  0
 39 13  1  0  0  0  0
 40 14  1  0  0  0  0
 25 40  1  0  0  0  0
 24 41  1  0  0  0  0
 41 26  1  0  0  0  0
 25 42  1  6  0  0  0
 42 26  1  0  0  0  0
M  END

HMDB0304567
     RDKit          3D
formononetin methylated
 70 74  0  0  0  0  0  0  0  0999 V2000
    2.6062    1.0410    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.4520    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.7408    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    0.0862    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933    0.3263    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -0.6522   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620   -0.4031   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5213    0.8144   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.9954   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225    1.7885    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187    3.0133    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3634    1.5217    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.7759   -0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.1002   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -2.0254   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -2.3411   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -3.2894   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -1.7626   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -2.1039   -0.3818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2599   -0.8869   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.5611   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.1664   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    1.2130   -0.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1512    0.6925    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    0.6266   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704   -0.4583   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826   -0.2119    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285    2.0195   -1.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5503    2.1915   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    3.0586   -0.6398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5401    4.1540   -1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    2.5134   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    3.4439   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.7551    0.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2410   -2.8478   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.0942    1.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0701   -0.9995    2.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -2.5135    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -2.5007    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -0.8117    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.2193    1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -0.4662    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.4567    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.6026   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242   -1.1506   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    1.8974   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1444    3.3466    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    2.3406    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -2.4786   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -3.6873   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.8956   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    0.0697    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    1.2299    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    0.4807   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804   -0.6812   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -1.3929   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3626   -1.0060    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    2.0850   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3115    2.1241    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685    3.4218    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    4.2044   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    2.4800   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    4.0263    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -1.4580    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -2.8349   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -2.9523    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.2954    3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -3.6994    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.5188    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    0.4117    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 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
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 18 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 12  5  1  0
 42 14  1  0
 38 19  1  0
 32 23  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  6
 21 52  1  0
 23 53  1  1
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  6
 29 59  1  0
 30 60  1  1
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  1  0
M  END

  Mrv1652308141918272D          

 42 46  0  0  1  0            999 V2000
   -2.1434    1.2375    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
   -1.4289    0.0000    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
    6.4302    4.5375    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
   -2.8579    0.0000    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
    0.0000    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
    6.4302    3.7125    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  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
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
   -2.1434   -1.2375    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
    7.8592    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
    7.8592    2.0625    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 16  1  1  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 23 26  1  0  0  0  0
 27  6  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  2  0  0  0  0
 31 11  1  0  0  0  0
 17 32  1  1  0  0  0
 33 18  1  0  0  0  0
 19 34  1  6  0  0  0
 20 35  1  1  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 23 38  1  6  0  0  0
 39 12  1  0  0  0  0
 39 13  1  0  0  0  0
 40 14  1  0  0  0  0
 25 40  1  0  0  0  0
 24 41  1  0  0  0  0
 41 26  1  0  0  0  0
 25 42  1  6  0  0  0
 42 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304567

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1O[C@@H](OC2O[C@H](C(O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1

> <INCHI_KEY>
PKNXIIKRAPQZNT-ATVSXTNHSA-N

> <FORMULA>
C26H28O16

> <MOLECULAR_WEIGHT>
596.494

> <EXACT_MASS>
596.137734822

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.5960169127053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.8589217383333327

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.709546334224127

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.136650351499772

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6822017005435903

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
135.49379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoorientin 6''-O-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304567
     RDKit          3D
formononetin methylated
 70 74  0  0  0  0  0  0  0  0999 V2000
    2.6062    1.0410    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.4520    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.7408    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    0.0862    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933    0.3263    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -0.6522   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620   -0.4031   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5213    0.8144   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.9954   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225    1.7885    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187    3.0133    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3634    1.5217    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.7759   -0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.1002   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -2.0254   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -2.3411   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -3.2894   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -1.7626   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -2.1039   -0.3818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2599   -0.8869   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.5611   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.1664   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    1.2130   -0.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1512    0.6925    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    0.6266   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704   -0.4583   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826   -0.2119    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285    2.0195   -1.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5503    2.1915   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    3.0586   -0.6398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5401    4.1540   -1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    2.5134   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    3.4439   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.7551    0.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2410   -2.8478   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.0942    1.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0701   -0.9995    2.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -2.5135    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -2.5007    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -0.8117    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.2193    1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -0.4662    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.4567    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.6026   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242   -1.1506   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    1.8974   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1444    3.3466    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    2.3406    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -2.4786   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -3.6873   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.8956   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    0.0697    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    1.2299    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    0.4807   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804   -0.6812   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -1.3929   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3626   -1.0060    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    2.0850   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3115    2.1241    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685    3.4218    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    4.2044   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    2.4800   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    4.0263    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -1.4580    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -2.8349   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -2.9523    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.2954    3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -3.6994    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.5188    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    0.4117    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 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
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 18 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 12  5  1  0
 42 14  1  0
 38 19  1  0
 32 23  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  6
 21 52  1  0
 23 53  1  1
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  6
 29 59  1  0
 30 60  1  1
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   8.470   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      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -2.310   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      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.671   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336   6.930   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      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    7    9                                                       
CONECT    4   10   12                                                       
CONECT    5   11   13                                                       
CONECT    6   14   27                                                       
CONECT    7    1    3   12                                                  
CONECT    8    2    9   28                                                  
CONECT    9    3    8   29                                                  
CONECT   10    4   15   30                                                  
CONECT   11    5   16   31                                                  
CONECT   12    4    7   39                                                  
CONECT   13    5   15   39                                                  
CONECT   14    6   17   40                                                  
CONECT   15   10   13   18                                                  
CONECT   16   11   18   24                                                  
CONECT   17   14   19   32                                                  
CONECT   18   15   16   33                                                  
CONECT   19   17   22   34                                                  
CONECT   20   21   23   35                                                  
CONECT   21   20   24   36                                                  
CONECT   22   19   25   37                                                  
CONECT   23   20   26   38                                                  
CONECT   24   16   21   41                                                  
CONECT   25   22   40   42                                                  
CONECT   26   23   41   42                                                  
CONECT   27    6                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   12   13                                                       
CONECT   40   14   25                                                       
CONECT   41   24   26                                                       
CONECT   42   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0304567
HETATM    1  O1  UNL     1       2.606   1.041   2.134  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.268   0.452   1.252  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.620   0.741   1.143  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.343   0.086   0.176  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.793   0.326   0.026  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.637  -0.652  -0.514  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.962  -0.403  -0.681  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.521   0.814  -0.322  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.917   0.995  -0.514  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.722   1.788   0.209  1.00  0.00           C  
HETATM   11  O3  UNL     1       9.219   3.013   0.585  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.363   1.522   0.373  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.783  -0.776  -0.623  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.507  -1.100  -0.586  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.979  -2.025  -1.468  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.627  -2.341  -1.372  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.078  -3.289  -2.268  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.840  -1.763  -0.446  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.649  -2.104  -0.382  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.260  -0.887  -0.763  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.408  -0.561  -0.184  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.371   0.166  -0.853  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.868   1.213  -0.032  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.151   0.693   0.361  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.858   0.627  -0.865  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.870  -0.458  -0.778  1.00  0.00           C  
HETATM   27  O9  UNL     1      -7.783  -0.212   0.267  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.429   2.019  -1.046  1.00  0.00           C  
HETATM   29  O10 UNL     1      -7.550   2.191  -0.217  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.426   3.059  -0.640  1.00  0.00           C  
HETATM   31  O11 UNL     1      -5.540   4.154  -1.470  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.000   2.513  -0.739  1.00  0.00           C  
HETATM   33  O12 UNL     1      -3.163   3.444  -0.141  1.00  0.00           O  
HETATM   34  C22 UNL     1      -3.124  -1.755   0.525  1.00  0.00           C  
HETATM   35  O13 UNL     1      -3.241  -2.848  -0.262  1.00  0.00           O  
HETATM   36  C23 UNL     1      -2.166  -2.094   1.701  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.070  -1.000   2.533  1.00  0.00           O  
HETATM   38  C24 UNL     1      -0.909  -2.514   1.021  1.00  0.00           C  
HETATM   39  O15 UNL     1       0.142  -2.501   1.905  1.00  0.00           O  
HETATM   40  C25 UNL     1       1.383  -0.812   0.445  1.00  0.00           C  
HETATM   41  O16 UNL     1       0.577  -0.219   1.358  1.00  0.00           O  
HETATM   42  C26 UNL     1       2.735  -0.466   0.384  1.00  0.00           C  
HETATM   43  H1  UNL     1       5.072   1.457   1.822  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.154  -1.603  -0.767  1.00  0.00           H  
HETATM   45  H3  UNL     1       9.624  -1.151  -1.108  1.00  0.00           H  
HETATM   46  H4  UNL     1      11.277   1.897  -0.226  1.00  0.00           H  
HETATM   47  H5  UNL     1      10.144   3.347   0.531  1.00  0.00           H  
HETATM   48  H6  UNL     1       6.776   2.341   0.796  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.607  -2.479  -2.190  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.738  -3.687  -2.932  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.818  -2.896  -1.132  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.177   0.070   0.756  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.316   1.230   0.921  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.144   0.481  -1.728  1.00  0.00           H  
HETATM   55  H13 UNL     1      -7.380  -0.681  -1.720  1.00  0.00           H  
HETATM   56  H14 UNL     1      -6.334  -1.393  -0.470  1.00  0.00           H  
HETATM   57  H15 UNL     1      -8.363  -1.006   0.409  1.00  0.00           H  
HETATM   58  H16 UNL     1      -6.768   2.085  -2.094  1.00  0.00           H  
HETATM   59  H17 UNL     1      -7.312   2.124   0.741  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.568   3.422   0.413  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.843   4.204  -2.167  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.728   2.480  -1.831  1.00  0.00           H  
HETATM   63  H21 UNL     1      -3.715   4.026   0.456  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.069  -1.458   0.964  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.984  -2.835  -0.915  1.00  0.00           H  
HETATM   66  H24 UNL     1      -2.656  -2.952   2.233  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.239  -1.295   3.461  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.111  -3.699   0.884  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.214  -2.519   2.832  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.562   0.412   2.058  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4    4   43
CONECT    4    5   13
CONECT    5    6    6   12
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   10
CONECT    9   46
CONECT   10   11   12   12
CONECT   11   47
CONECT   12   48
CONECT   13   14
CONECT   14   15   15   42
CONECT   15   16   49
CONECT   16   17   18   18
CONECT   17   50
CONECT   18   19   40
CONECT   19   20   38   51
CONECT   20   21
CONECT   21   22   34   52
CONECT   22   23
CONECT   23   24   32   53
CONECT   24   25
CONECT   25   26   28   54
CONECT   26   27   55   56
CONECT   27   57
CONECT   28   29   30   58
CONECT   29   59
CONECT   30   31   32   60
CONECT   31   61
CONECT   32   33   62
CONECT   33   63
CONECT   34   35   36   64
CONECT   35   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   68
CONECT   39   69
CONECT   40   41   42   42
CONECT   41   70
END

HMDB0304567
     RDKit          3D
formononetin methylated
 70 74  0  0  0  0  0  0  0  0999 V2000
    2.6062    1.0410    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.4520    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.7408    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    0.0862    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933    0.3263    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -0.6522   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620   -0.4031   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5213    0.8144   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.9954   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225    1.7885    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187    3.0133    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3634    1.5217    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.7759   -0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.1002   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -2.0254   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -2.3411   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -3.2894   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -1.7626   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -2.1039   -0.3818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2599   -0.8869   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.5611   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.1664   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    1.2130   -0.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1512    0.6925    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    0.6266   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704   -0.4583   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826   -0.2119    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285    2.0195   -1.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5503    2.1915   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    3.0586   -0.6398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5401    4.1540   -1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    2.5134   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    3.4439   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.7551    0.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2410   -2.8478   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.0942    1.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0701   -0.9995    2.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -2.5135    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -2.5007    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -0.8117    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.2193    1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -0.4662    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.4567    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541   -1.6026   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242   -1.1506   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    1.8974   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1444    3.3466    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    2.3406    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -2.4786   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -3.6873   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.8956   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    0.0697    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    1.2299    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    0.4807   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804   -0.6812   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -1.3929   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3626   -1.0060    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    2.0850   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3115    2.1241    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685    3.4218    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    4.2044   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    2.4800   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    4.0263    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694   -1.4580    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -2.8349   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -2.9523    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.2954    3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -3.6994    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.5188    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    0.4117    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 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
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 18 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 12  5  1  0
 42 14  1  0
 38 19  1  0
 32 23  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  6
 21 52  1  0
 23 53  1  1
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  6
 29 59  1  0
 30 60  1  1
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  0
 39 69  1  0
 41 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₆

Average Molecular Weight

596.494

Monoisotopic Molecular Weight

596.137734822

IUPAC Name

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

Traditional Name

isoorientin 6''-O-glucoside

CAS Registry Number

Not Available

SMILES

OCC1O[C@@H](OC2O[C@H](C(O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110498 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304567)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy milk (FooDB: FOOD00736)

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	-0.5	ALOGPS
logP	-1.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.49 m³·mol⁻¹	ChemAxon
Polarizability	56.6 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]+	231.757	32859911
AllCCS	[M+H-H2O]+	230.34	32859911
AllCCS	[M+Na]+	233.399	32859911
AllCCS	[M+NH4]+	233.037	32859911
AllCCS	[M-H]-	229.732	32859911
AllCCS	[M+Na-2H]-	232.039	32859911
AllCCS	[M+HCOO]-	234.718	32859911
DeepCCS	[M+H]+	220.651	30932474
DeepCCS	[M-H]-	218.755	30932474
DeepCCS	[M-2H]-	252.569	30932474
DeepCCS	[M+Na]+	226.603	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
formononetin methylated ,4TMS,isomer #138	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1OC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5133.3	Semi standard non polar	33892256
formononetin methylated ,4TMS,isomer #138	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1OC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4867.1	Standard non polar	33892256
formononetin methylated ,4TMS,isomer #138	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1[C@@H]1OC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6965.6	Standard polar	33892256
formononetin methylated ,4TMS,isomer #204	C[Si](C)(C)OC1[C@H](OC2O[C@@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)OC(CO)[C@@H](O)[C@@H]1O	5147.3	Semi standard non polar	33892256
formononetin methylated ,4TMS,isomer #204	C[Si](C)(C)OC1[C@H](OC2O[C@@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)OC(CO)[C@@H](O)[C@@H]1O	4826.5	Standard non polar	33892256
formononetin methylated ,4TMS,isomer #204	C[Si](C)(C)OC1[C@H](OC2O[C@@H](C3=C(O)C=C4OC(C5=CC=C(O)C(O)=C5)=CC(=O)C4=C3O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)OC(CO)[C@@H](O)[C@@H]1O	6779.5	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 - formononetin methylated 10V, Positive-QTOF	splash10-0002-0000090000-82b606f00d7446edb87c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - formononetin methylated 20V, Positive-QTOF	splash10-0002-0000090000-82b606f00d7446edb87c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - formononetin methylated 40V, Positive-QTOF	splash10-03ds-0400890000-ca3393c591ca0b64723e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - formononetin methylated 10V, Negative-QTOF	splash10-0002-0000090000-15a4554eaac2e8e2f806	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - formononetin methylated 20V, Negative-QTOF	splash10-0002-0000090000-d41fe22a99247dbbace2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - formononetin methylated 40V, Negative-QTOF	splash10-01t9-0920750000-6651854cd9e164326f24	2021-10-21	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

FDB093507

KNApSAcK ID

Not Available

Chemspider ID

24843536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257935

PDB ID

Not Available

ChEBI ID

187273

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 formononetin methylated (HMDB0304567)

MOL for HMDB0304567 (formononetin methylated )

3D MOL for HMDB0304567 (formononetin methylated )

3D SDF for HMDB0304567 (formononetin methylated )

3D-SDF for HMDB0304567 (formononetin methylated )

PDB for HMDB0304567 (formononetin methylated )

3D PDB for HMDB0304567 (formononetin methylated )

SMILES for HMDB0304567 (formononetin methylated )

INCHI for HMDB0304567 (formononetin methylated )

Structure for HMDB0304567 (formononetin methylated )

3D Structure for HMDB0304567 (formononetin methylated )

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra