Showing metabocard for Daidzin (MMDBc0057134)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-10-25 17:18:49 UTC
Update Date2024-10-10 23:56:04 UTC
Metabolite IDMMDBc0057134
Metabolite Identification
Common NameDaidzin
DescriptionDaidzin, also known as daidzoside, belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Thus, daidzin is considered to be a flavonoid. Daidzin is a bitter tasting compound. Daidzin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), yogurt, and soy yogurt and in a lower concentration in other soy product, soy milk, and miso. Daidzin has also been detected, but not quantified in, several different foods, such as black radishes (Raphanus sativus var. niger), allspices (Pimenta dioica), olives (Olea europaea), teas (Camellia sinensis), and radish (var.). This could make daidzin a potential biomarker for the consumption of these foods. Daidzin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Daidzin.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f919e352cd0>

Daidzin
  Mrv1572001071617322D          

 30 33  0  0  1  0            999 V2000
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 O   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
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f919e352cd0>

HMDB0033991
     RDKit          3D
Daidzin
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9378    1.7371    0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.6917   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -0.4763   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -0.5403   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -1.5559    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765   -1.6200    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.6591   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -0.7324   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    0.3486   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    0.4214   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -1.6063   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -1.5641   -0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.4442   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.4496   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.6767    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    0.7305    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -0.3507    0.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8171   -0.1234   -1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    0.5198   -1.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9268    2.0011   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.3300    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -0.2029   -0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5600   -1.2236   -0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -0.8119    1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0723   -0.2586    2.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.6385    1.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4509   -1.7947    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.8623    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.8905    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.7357    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -2.3154    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793   -2.4355    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1398   -0.2804    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    1.0856   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    1.2097   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.5324   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -1.4272   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.2542   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    0.4830   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    2.5359   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    2.4037   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    2.2876    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509    0.4747    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112   -1.5074   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744   -1.9058    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    0.5026    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545    0.1710    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -2.3014    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.7686    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.7903    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 10  4  1  0
 30 13  1  0
 26 17  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  6
 19 39  1  6
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  6
 25 46  1  0
 26 47  1  1
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f919e352cd0>

Daidzin
  Mrv1572001071617322D          

 30 33  0  0  1  0            999 V2000
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 O   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
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057134

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
KYQZWONCHDNPDP-QNDFHXLGSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.382

> <EXACT_MASS>
416.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25298080873285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.4623696180000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200366220091057

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962957785279055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
101.8464

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daidzin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f919e352cd0>

HMDB0033991
     RDKit          3D
Daidzin
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9378    1.7371    0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.6917   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -0.4763   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -0.5403   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -1.5559    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765   -1.6200    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.6591   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -0.7324   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    0.3486   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    0.4214   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -1.6063   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -1.5641   -0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.4442   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.4496   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.6767    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    0.7305    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -0.3507    0.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8171   -0.1234   -1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    0.5198   -1.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9268    2.0011   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.3300    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -0.2029   -0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5600   -1.2236   -0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -0.8119    1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0723   -0.2586    2.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.6385    1.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4509   -1.7947    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.8623    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.8905    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.7357    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -2.3154    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793   -2.4355    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1398   -0.2804    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    1.0856   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    1.2097   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.5324   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -1.4272   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.2542   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    0.4830   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    2.5359   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    2.4037   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    2.2876    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8509    0.4747    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112   -1.5074   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744   -1.9058    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    0.5026    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545    0.1710    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -2.3014    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.7686    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.7903    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 10  4  1  0
 30 13  1  0
 26 17  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  6
 19 39  1  6
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  1
 23 44  1  0
 24 45  1  6
 25 46  1  0
 26 47  1  1
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
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PDB for #<Metabolite:0x00007f919e352cd0>

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Daidzin                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16    9                                                       
CONECT   18   15   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END
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3D PDB for #<Metabolite:0x00007f919e352cd0>

COMPND    HMDB0033991
HETATM    1  O1  UNL     1       3.938   1.737   0.139  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.288   0.692  -0.037  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.971  -0.476  -0.294  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.431  -0.540  -0.369  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.114  -1.556   0.261  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.477  -1.620   0.193  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.159  -0.659  -0.512  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.552  -0.732  -0.576  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.475   0.349  -1.137  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.094   0.421  -1.073  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.204  -1.606  -0.480  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.895  -1.564  -0.415  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.224  -0.444  -0.168  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.180  -0.450  -0.108  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.905   0.677   0.142  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.250   0.730   0.211  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.107  -0.351   0.037  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.817  -0.123  -1.115  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.999   0.520  -1.043  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.927   2.001  -0.750  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.329   2.330   0.437  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.975  -0.203  -0.173  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.560  -1.224  -0.961  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.389  -0.812   1.045  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.072  -0.259   2.158  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.932  -0.638   1.251  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.451  -1.795   1.891  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.181   1.862   0.342  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.195   1.890   0.288  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.904   0.736   0.032  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.564  -2.315   0.819  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.979  -2.436   0.703  1.00  0.00           H  
HETATM   33  H3  UNL     1      10.140  -0.280   0.110  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.037   1.086  -1.680  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.556   1.210  -1.562  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.722  -2.532  -0.683  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.605  -1.427  -0.280  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.506  -1.254  -0.165  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.437   0.483  -2.089  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.396   2.536  -1.564  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.978   2.404  -0.781  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.968   2.288   1.214  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.851   0.475   0.057  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.911  -1.507  -1.654  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.674  -1.906   1.103  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.635   0.503   1.896  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.754   0.171   2.022  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.166  -2.301   2.336  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.735   2.769   0.542  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.775   2.790   0.438  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   35
CONECT   11   12   36
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   37
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   38
CONECT   18   19
CONECT   19   20   22   39
CONECT   20   21   40   41
CONECT   21   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   30   30   50
END
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SMILES for #<Metabolite:0x00007f919e352cd0>

OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00007f919e352cd0>

InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
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Synonyms
ValueSource
Daidzein 7-glucosideChEBI
Daidzein 7-O-glucosideChEBI
DaidzosideChEBI
7-O-Glucosyl-4'-hydroxyisoflavoneMeSH
4',7-Dihydroxyisoflavone 7-O-b-D-glucopyranosideHMDB
Daidzein 7-O-beta-D-glucopyranosideHMDB
Daidzein 7-O-beta-D-glucosideHMDB
DZNHMDB
DaidzinChEBI
Daidzein 7-O-b-D-glucosideGenerator, HMDB
Daidzein 7-O-β-D-glucosideGenerator, HMDB
Molecular FormulaC21H20O9
Average Mass416.382
Monoisotopic Mass416.110732224
IUPAC Name3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional Namedaidzin
CAS Registry Number552-66-9
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
InChI KeyKYQZWONCHDNPDP-QNDFHXLGSA-N