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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (1) Show 2 proteins XML

enzymes (1)transporters (1) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:46:00 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033991

Secondary Accession Numbers

HMDB33991

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>
HMDB0033991

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₂₁H₂₀O₉

Average Molecular Weight

416.382

Monoisotopic Molecular Weight

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 )

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033991)
Cytoplasm (HMDB: HMDB0033991)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033991)

Source

Exogenous

Food

Food (HMDB: HMDB0033991)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Milk and milk product

Fermented milk product

Yogurt (FooDB: FOOD00620)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0033991)

Not Available

lipase inhibitor (HMDB: HMDB0033991)

Nutrient

Nutrient (HMDB: HMDB0033991)

Indirect biological role

antioxidant (HMDB: HMDB0033991)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0033991)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0033991)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0033991)

Antineoplastic agent

Anticancer agent (HMDB: HMDB0033991)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 - 235 °C	Not Available
Boiling Point	727.56 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3198 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.369 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.921	31661259
DarkChem	[M-H]-	192.668	31661259
DeepCCS	[M+H]+	190.21	30932474
DeepCCS	[M-H]-	187.815	30932474
DeepCCS	[M-2H]-	221.216	30932474
DeepCCS	[M+Na]+	196.136	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daidzin	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	4387.2	Standard polar	33892256
Daidzin	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	3815.2	Standard non polar	33892256
Daidzin	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	4169.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daidzin,1TMS,isomer #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	3967.3	Semi standard non polar	33892256
Daidzin,1TMS,isomer #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	3992.5	Semi standard non polar	33892256
Daidzin,1TMS,isomer #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	3987.8	Semi standard non polar	33892256
Daidzin,1TMS,isomer #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	3975.2	Semi standard non polar	33892256
Daidzin,1TMS,isomer #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	3961.8	Semi standard non polar	33892256
Daidzin,2TMS,isomer #1	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	3859.4	Semi standard non polar	33892256
Daidzin,2TMS,isomer #10	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	3833.1	Semi standard non polar	33892256
Daidzin,2TMS,isomer #2	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	3843.0	Semi standard non polar	33892256
Daidzin,2TMS,isomer #3	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	3828.4	Semi standard non polar	33892256
Daidzin,2TMS,isomer #4	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	3856.2	Semi standard non polar	33892256
Daidzin,2TMS,isomer #5	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	3860.0	Semi standard non polar	33892256
Daidzin,2TMS,isomer #6	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	3877.4	Semi standard non polar	33892256
Daidzin,2TMS,isomer #7	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	3874.4	Semi standard non polar	33892256
Daidzin,2TMS,isomer #8	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	3836.9	Semi standard non polar	33892256
Daidzin,2TMS,isomer #9	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	3865.0	Semi standard non polar	33892256
Daidzin,3TMS,isomer #1	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	3791.6	Semi standard non polar	33892256
Daidzin,3TMS,isomer #10	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	3787.7	Semi standard non polar	33892256
Daidzin,3TMS,isomer #2	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	3785.2	Semi standard non polar	33892256
Daidzin,3TMS,isomer #3	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	3796.4	Semi standard non polar	33892256
Daidzin,3TMS,isomer #4	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	3780.9	Semi standard non polar	33892256
Daidzin,3TMS,isomer #5	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	3783.4	Semi standard non polar	33892256
Daidzin,3TMS,isomer #6	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	3781.8	Semi standard non polar	33892256
Daidzin,3TMS,isomer #7	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	3795.1	Semi standard non polar	33892256
Daidzin,3TMS,isomer #8	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	3800.8	Semi standard non polar	33892256
Daidzin,3TMS,isomer #9	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	3814.8	Semi standard non polar	33892256
Daidzin,4TMS,isomer #1	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	3772.8	Semi standard non polar	33892256
Daidzin,4TMS,isomer #2	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	3773.4	Semi standard non polar	33892256
Daidzin,4TMS,isomer #3	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	3778.2	Semi standard non polar	33892256
Daidzin,4TMS,isomer #4	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	3783.4	Semi standard non polar	33892256
Daidzin,4TMS,isomer #5	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	3800.6	Semi standard non polar	33892256
Daidzin,5TMS,isomer #1	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	3804.1	Semi standard non polar	33892256
Daidzin,1TBDMS,isomer #1	CC(C)(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	4233.6	Semi standard non polar	33892256
Daidzin,1TBDMS,isomer #2	CC(C)(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	4238.1	Semi standard non polar	33892256
Daidzin,1TBDMS,isomer #3	CC(C)(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	4240.2	Semi standard non polar	33892256
Daidzin,1TBDMS,isomer #4	CC(C)(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	4218.1	Semi standard non polar	33892256
Daidzin,1TBDMS,isomer #5	CC(C)(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	4217.5	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4417.7	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #10	CC(C)(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(C)(C)C	4331.4	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #2	CC(C)(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)(C)C)[C@@H](O)[C@@H]1O	4375.4	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #3	CC(C)(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)(C)C)[C@@H]1O	4345.9	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #4	CC(C)(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(C)(C)C	4379.8	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #5	CC(C)(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)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1	4407.1	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #6	CC(C)(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)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4423.6	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #7	CC(C)(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(C)(C)C)=CC=C3C2=O)C=C1	4416.1	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@@H]1CO	4335.4	Semi standard non polar	33892256
Daidzin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(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	4362.2	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4578.7	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(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(C)(C)C	4489.5	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4567.7	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4578.6	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #4	CC(C)(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)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4486.5	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #5	CC(C)(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)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4509.8	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #6	CC(C)(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)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4488.9	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #7	CC(C)(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)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1	4566.1	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #8	CC(C)(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)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4582.3	Semi standard non polar	33892256
Daidzin,3TBDMS,isomer #9	CC(C)(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)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4588.9	Semi standard non polar	33892256
Daidzin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4682.2	Semi standard non polar	33892256
Daidzin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4707.3	Semi standard non polar	33892256
Daidzin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4686.7	Semi standard non polar	33892256
Daidzin,4TBDMS,isomer #4	CC(C)(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)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4646.5	Semi standard non polar	33892256
Daidzin,4TBDMS,isomer #5	CC(C)(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)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4682.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f72-5619000000-9a00dd3afb417b948c0d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3614129000-e673b080216b7c841658	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 30V, Negative-QTOF	splash10-03di-0000092000-84a513c4afef1602030f	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 50V, Negative-QTOF	splash10-03di-0000092000-84a513c4afef1602030f	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF , Negative-QTOF	splash10-03di-0000900000-a8a90b48831795fcef5b	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 20V, Negative-QTOF	splash10-03di-0000900000-a8a90b48831795fcef5b	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 10V, Negative-QTOF	splash10-0w29-0090800000-71336b3ac56112e89965	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 40V, Negative-QTOF	splash10-0w29-0090800000-71336b3ac56112e89965	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 30V, Negative-QTOF	splash10-0udi-0090100000-a3ff46535f112a06438e	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 50V, Negative-QTOF	splash10-0udi-0090000000-806672a9fe6ab0e8821b	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF , Negative-QTOF	splash10-03di-0000900000-a8a90b48831795fcef5b	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 20V, Negative-QTOF	splash10-0udi-0090300000-0e1086947a1b1fb0fc9c	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 10V, Negative-QTOF	splash10-0w29-0090800000-71336b3ac56112e89965	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin ESI-TOF 40V, Negative-QTOF	splash10-0udi-0090000000-3c95cabcacf790fe32be	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin LC-ESI-QTOF , negative-QTOF	splash10-0uxr-0190300000-7c009a9b8fd016988c20	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0090300000-87d938e172f23b8f9266	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0090101010-00cce9f1d03944bfc839	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0090000000-f372e3204e88dfa0fac6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin LC-ESI-QTOF , negative-QTOF	splash10-0089-2970000000-19bb9d5854402bda7386	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0190200000-21f48ac2697d0d52ecd2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin Linear Ion Trap , negative-QTOF	splash10-0udi-0090000000-65cde820e99b7330181c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin Linear Ion Trap , negative-QTOF	splash10-0udi-0090000000-02d2e6531c1f5306a982	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin Linear Ion Trap , negative-QTOF	splash10-0udi-0090005000-e1a64aa9987c014a3479	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin Linear Ion Trap , negative-QTOF	splash10-0udi-0090005100-ebd792ec79716bac22ca	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin 10V, Negative-QTOF	splash10-014i-0020900000-903830e8fc3941dbcc84	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin 20V, Negative-QTOF	splash10-0uxr-0291700000-1e92e4b123fc0c2fb01c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Daidzin 40V, Negative-QTOF	splash10-0udi-0290000000-9b77f7d15a867f015dcc	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1665341

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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. [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. [PubMed:12392089 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Aldehyde dehydrogenase, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: ALDH2
Uniprot ID:: P05091
Molecular weight:: 56380.93

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Transporters

Enzyme Details

1. ATP-binding cassette sub-family G member 2

General function:: Involved in ATP binding
Specific function:: Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:: ABCG2
Uniprot ID:: Q9UNQ0
Molecular weight:: 72313.5

References

Perez M, Real R, Mendoza G, Merino G, Prieto JG, Alvarez AI: Milk secretion of nitrofurantoin, as a specific BCRP/ABCG2 substrate, in assaf sheep: modulation by isoflavones. J Vet Pharmacol Ther. 2009 Oct;32(5):498-502. doi: 10.1111/j.1365-2885.2008.01050.x. [PubMed:19754918 ]

Showing metabocard for Daidzin (HMDB0033991)

MOL for HMDB0033991 (Daidzin)

3D MOL for HMDB0033991 (Daidzin)

3D SDF for HMDB0033991 (Daidzin)

3D-SDF for HMDB0033991 (Daidzin)

PDB for HMDB0033991 (Daidzin)

3D PDB for HMDB0033991 (Daidzin)

SMILES for HMDB0033991 (Daidzin)

INCHI for HMDB0033991 (Daidzin)

Structure for HMDB0033991 (Daidzin)

3D Structure for HMDB0033991 (Daidzin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

Transporters

References