MiMeDB: Showing metabocard for Daidzin (MMDBc0057134)

Pharmaceutical

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-10-25 17:18:49 UTC

Update Date

2024-10-10 23:56:04 UTC

Metabolite ID

MMDBc0057134

Metabolite Identification

Common Name

Daidzin

Description

Daidzin, 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

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

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

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

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

$$$$

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

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

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

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

Synonyms

Value	Source
Daidzein 7-glucoside	ChEBI
Daidzein 7-O-glucoside	ChEBI
Daidzoside	ChEBI
7-O-Glucosyl-4'-hydroxyisoflavone	MeSH
4',7-Dihydroxyisoflavone 7-O-b-D-glucopyranoside	HMDB
Daidzein 7-O-beta-D-glucopyranoside	HMDB
Daidzein 7-O-beta-D-glucoside	HMDB
DZN	HMDB
Daidzin	ChEBI
Daidzein 7-O-b-D-glucoside	Generator, HMDB
Daidzein 7-O-β-D-glucoside	Generator, HMDB

Molecular Formula

C₂₁H₂₀O₉

Average Mass

416.382

Monoisotopic Mass

416.110732224

IUPAC Name

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

Traditional Name

daidzin

CAS Registry Number

552-66-9

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 Key

KYQZWONCHDNPDP-QNDFHXLGSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:42202 )
monosaccharide derivative (CHEBI:42202 )
hydroxyisoflavone (CHEBI:42202 )
glycosyloxyisoflavone (CHEBI:42202 )
isoflavones (C10216 )
Isoflavonoids (C10216 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	0.71	ALOGPS
logP	0.46	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.85 m³·mol⁻¹	ChemAxon
Polarizability	41.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f72-5619000000-9a00dd3afb417b948c0d	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3614129000-e673b080216b7c841658	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-03di-0000092000-84a513c4afef1602030f	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 50V, Negative	splash10-03di-0000092000-84a513c4afef1602030f	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-03di-0000900000-a8a90b48831795fcef5b	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-03di-0000900000-a8a90b48831795fcef5b	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0w29-0090800000-71336b3ac56112e89965	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0w29-0090800000-71336b3ac56112e89965	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0udi-0090100000-a3ff46535f112a06438e	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 50V, Negative	splash10-0udi-0090000000-806672a9fe6ab0e8821b	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-03di-0000900000-a8a90b48831795fcef5b	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0udi-0090300000-0e1086947a1b1fb0fc9c	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0w29-0090800000-71336b3ac56112e89965	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0udi-0090000000-3c95cabcacf790fe32be	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0uxr-0190300000-7c009a9b8fd016988c20	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0090300000-87d938e172f23b8f9266	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0090101010-00cce9f1d03944bfc839	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0090000000-f372e3204e88dfa0fac6	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0089-2970000000-19bb9d5854402bda7386	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0190200000-21f48ac2697d0d52ecd2	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0udi-0090000000-65cde820e99b7330181c	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aor-0194400000-29efa8833365732bd0d9	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-c52f4b92c3ebc772069d	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-2290000000-8c00534d044e8a4e8e17	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gb9-1173900000-06545d43f6fa1210591a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1091000000-d49a71a5c4f62e485da7	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3390000000-2d121e77ef35344d0179	2016-08-03	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	306.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	157.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	362.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	368.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	329.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	220.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1564.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	412.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	304.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	179.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	401.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	185.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	131.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	130.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	457.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	107.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	249.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1041.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	679.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Daidzin_TMS_1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	1571.76
Gas Chromatography	Daidzin_TMS_2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	standard non polar	2025-10-24	2136.05
Gas Chromatography	Daidzin_TMS_3	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	1936.17
Gas Chromatography	Daidzin_TMS_4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	standard non polar	2025-10-24	1382.25
Gas Chromatography	Daidzin_TMS_5	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@H]1O	standard non polar	2025-10-24	2399.01
Gas Chromatography	Daidzin_TMS_6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	2035.4
Gas Chromatography	Daidzin_TMS_7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	960.16
Gas Chromatography	Daidzin_TMS_8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2507.94
Gas Chromatography	Daidzin_TMS_9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1478.54
Gas Chromatography	Daidzin_TMS_10	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	standard non polar	2025-10-24	1479.39
Gas Chromatography	Daidzin_TMS_11	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	standard non polar	2025-10-24	2051.16
Gas Chromatography	Daidzin_TMS_12	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	standard non polar	2025-10-24	1840.64
Gas Chromatography	Daidzin_TMS_13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@@H]1CO	standard non polar	2025-10-24	2518.43
Gas Chromatography	Daidzin_TMS_14	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	standard non polar	2025-10-24	1944.59
Gas Chromatography	Daidzin_TMS_15	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2832.44
Gas Chromatography	Daidzin_TMS_16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard non polar	2025-10-24	1475.5
Gas Chromatography	Daidzin_TMS_17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	3332.0
Gas Chromatography	Daidzin_TMS_18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	912.649
Gas Chromatography	Daidzin_TMS_19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2914.83
Gas Chromatography	Daidzin_TMS_20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	643.689
Gas Chromatography	Daidzin_TMS_21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1906.29
Gas Chromatography	Daidzin_TMS_22	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	standard non polar	2025-10-24	938.239
Gas Chromatography	Daidzin_TMS_23	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	standard non polar	2025-10-24	2878.93
Gas Chromatography	Daidzin_TMS_24	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	standard non polar	2025-10-24	1754.86
Gas Chromatography	Daidzin_TMS_25	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2450.6
Gas Chromatography	Daidzin_TMS_26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	927.808
Gas Chromatography	Daidzin_TMS_27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1429.31
Gas Chromatography	Daidzin_TMS_28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2260.49
Gas Chromatography	Daidzin_TMS_29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2355.67
Gas Chromatography	Daidzin_TMS_30	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	standard non polar	2025-10-24	2884.52
Gas Chromatography	Daidzin_TMS_31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2223.3
Gas Chromatography	Daidzin_TMS_1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2481.28
Gas Chromatography	Daidzin_TMS_2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	standard polar	2025-10-24	2302.45
Gas Chromatography	Daidzin_TMS_3	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	2377.78
Gas Chromatography	Daidzin_TMS_4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	standard polar	2025-10-24	1084.79
Gas Chromatography	Daidzin_TMS_5	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@H]1O	standard polar	2025-10-24	1269.16
Gas Chromatography	Daidzin_TMS_6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	1789.17
Gas Chromatography	Daidzin_TMS_7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	1771.53
Gas Chromatography	Daidzin_TMS_8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2431.21
Gas Chromatography	Daidzin_TMS_9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1781.5
Gas Chromatography	Daidzin_TMS_10	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	standard polar	2025-10-24	2385.46
Gas Chromatography	Daidzin_TMS_11	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	standard polar	2025-10-24	1595.13
Gas Chromatography	Daidzin_TMS_12	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	standard polar	2025-10-24	1421.87
Gas Chromatography	Daidzin_TMS_13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@@H]1CO	standard polar	2025-10-24	2995.93
Gas Chromatography	Daidzin_TMS_14	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O	standard polar	2025-10-24	3053.11
Gas Chromatography	Daidzin_TMS_15	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2441.37
Gas Chromatography	Daidzin_TMS_16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard polar	2025-10-24	1703.5
Gas Chromatography	Daidzin_TMS_17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2236.42
Gas Chromatography	Daidzin_TMS_18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2597.55
Gas Chromatography	Daidzin_TMS_19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2556.27
Gas Chromatography	Daidzin_TMS_20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2347.15
Gas Chromatography	Daidzin_TMS_21	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1260.67
Gas Chromatography	Daidzin_TMS_22	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	standard polar	2025-10-24	1934.43
Gas Chromatography	Daidzin_TMS_23	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	standard polar	2025-10-24	2219.9
Gas Chromatography	Daidzin_TMS_24	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	standard polar	2025-10-24	2341.09
Gas Chromatography	Daidzin_TMS_25	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1814.88
Gas Chromatography	Daidzin_TMS_26	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1622.39
Gas Chromatography	Daidzin_TMS_27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	3834.29
Gas Chromatography	Daidzin_TMS_28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2820.79
Gas Chromatography	Daidzin_TMS_29	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1234.17
Gas Chromatography	Daidzin_TMS_30	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1	standard polar	2025-10-24	2596.78
Gas Chromatography	Daidzin_TMS_31	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2068.68

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0025996	Daidzin	Daidzein	Unknown Protein		PMID: 31527435	31527435

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0033991

DrugBank ID

DB02115

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Daidzin

METLIN ID

Not Available

PubChem Compound

107971

PDB ID

DZN

ChEBI ID

42202

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Kato K, Takahashi S, Cui L, Toda T, Suzuki S, Futakuchi M, Sugiura S, Shirai T: Suppressive effects of dietary genistin and daidzin on rat prostate carcinogenesis. Jpn J Cancer Res. 2000 Aug;91(8):786-91. doi: 10.1111/j.1349-7006.2000.tb01014.x. [PubMed:10965018 ]
Choo MK, Park EK, Yoon HK, Kim DH: Antithrombotic and antiallergic activities of daidzein, a metabolite of puerarin and daidzin produced by human intestinal microflora. Biol Pharm Bull. 2002 Oct;25(10):1328-32. doi: 10.1248/bpb.25.1328. [PubMed:12392089 ]

Showing metabocard for Daidzin (MMDBc0057134)

MOL for #<Metabolite:0x00007f2e511df3b8>

3D MOL for #<Metabolite:0x00007f2e511df3b8>

3D SDF for #<Metabolite:0x00007f2e511df3b8>

3D-SDF for #<Metabolite:0x00007f2e511df3b8>

PDB for #<Metabolite:0x00007f2e511df3b8>

3D PDB for #<Metabolite:0x00007f2e511df3b8>

SMILES for #<Metabolite:0x00007f2e511df3b8>

INCHI for #<Metabolite:0x00007f2e511df3b8>

Structure for #<Metabolite:0x00007f2e511df3b8>

3D Structure for #<Metabolite:0x00007f2e511df3b8>