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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:26 UTC

Update Date

2022-03-07 02:52:39 UTC

HMDB ID

HMDB0030689

Secondary Accession Numbers

HMDB30689

Metabolite Identification

Common Name

6''-O-Acetyldaidzin

Description

6''-O-Acetyldaidzin 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. 6''-O-Acetyldaidzin 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 soy milk, other soy product, and miso. 6''-O-Acetyldaidzin has also been detected, but not quantified in, pulses and soy sauce. This could make 6''-O-acetyldaidzin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 6''-O-Acetyldaidzin.

Structure

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

6&quot;-O-Acetyldaidzin
  Mrv1572001071617312D          

 33 36  0  0  1  0            999 V2000
   -1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20  1  1  0  0  0  0
M  END

HMDB0030689
     RDKit          3D
6''-O-Acetyldaidzin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.7551    2.4188   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038    1.5741    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    2.0064    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    0.3622    0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825   -0.5317    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.0868    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -0.1589    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4850   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    0.4514   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    0.1785    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -1.0759    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.2499    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.1760    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -0.3669    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.5202    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.7548    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    0.6476    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493    1.4593    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    1.3169    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    0.3739    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764    0.2210    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -0.4360   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -0.2979   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.9714    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    2.1180    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    1.0703    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    1.2895    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.3703   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.5110   -2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.4081   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -0.9195   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -2.0420    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -3.1436    0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    2.3466   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6466    3.4825   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231    2.1752   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -1.3994    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   -0.0285    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -1.7410    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.4957   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -1.9430    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -2.2312    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281    2.2051    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148    1.9500    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742   -0.3801    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -1.1990   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -0.9301   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    2.8609    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    2.2918   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    0.6239   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.3064   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -2.2288   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255   -0.7380   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -2.3883    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -3.9741   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 27 10  1  0
 26 13  1  0
 23 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

6&quot;-O-Acetyldaidzin
  Mrv1572001071617312D          

 33 36  0  0  1  0            999 V2000
   -1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    4.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030689

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3

> <INCHI_KEY>
ZMOZJTDOTOZVRT-UHFFFAOYSA-N

> <FORMULA>
C23H22O10

> <MOLECULAR_WEIGHT>
458.419

> <EXACT_MASS>
458.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.379888668992365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.9034950283333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201933458355258

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962958691399564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814885808

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
110.99789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030689
     RDKit          3D
6''-O-Acetyldaidzin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.7551    2.4188   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038    1.5741    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    2.0064    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    0.3622    0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825   -0.5317    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.0868    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -0.1589    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4850   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    0.4514   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    0.1785    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -1.0759    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.2499    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.1760    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -0.3669    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.5202    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.7548    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    0.6476    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493    1.4593    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    1.3169    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    0.3739    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764    0.2210    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -0.4360   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -0.2979   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.9714    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    2.1180    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    1.0703    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    1.2895    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.3703   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.5110   -2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.4081   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -0.9195   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -2.0420    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -3.1436    0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    2.3466   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6466    3.4825   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231    2.1752   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -1.3994    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   -0.0285    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -1.7410    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.4957   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -1.9430    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -2.2312    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281    2.2051    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148    1.9500    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742   -0.3801    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -1.1990   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -0.9301   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    2.8609    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    2.2918   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    0.6239   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.3064   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -2.2288   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255   -0.7380   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -2.3883    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -3.9741   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 27 10  1  0
 26 13  1  0
 23 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6&quot;-O-Acetyldaidzin                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0      -2.667   2.473   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   1.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   2.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   1.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   0.163   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.607   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -2.147   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001   0.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   1.703   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   2.473   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -0.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -2.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -2.147   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -2.917   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -0.607   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   0.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.084   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   4.854   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   6.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   7.164   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.669   6.394   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002   7.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   6.394   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002   8.704   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   7.164   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   8.704   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   6.394   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.000   7.164   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334   4.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.000   4.084   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    4                                                       
CONECT   13   10   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   21   32    1                                                  
CONECT   21   22   20                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   20                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0030689
HETATM    1  C1  UNL     1      -6.755   2.419  -0.384  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.904   1.574   0.513  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.781   2.006   0.859  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.355   0.362   0.936  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.683  -0.532   1.760  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.395  -1.087   1.225  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.436  -0.159   0.962  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.585  -0.485  -0.099  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.555   0.451  -0.086  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.209   0.179   0.020  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.344  -1.076   0.132  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.726  -1.250   0.234  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.580  -0.176   0.227  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.943  -0.367   0.329  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.446  -1.520   0.432  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.741   0.755   0.316  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.200   0.648   0.420  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.949   1.459   1.246  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.332   1.317   1.307  1.00  0.00           C  
HETATM   20  C15 UNL     1       9.004   0.374   0.559  1.00  0.00           C  
HETATM   21  O6  UNL     1      10.376   0.221   0.610  1.00  0.00           O  
HETATM   22  C16 UNL     1       8.252  -0.436  -0.266  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.873  -0.298  -0.331  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.113   1.971   0.202  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.835   2.118   0.108  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.001   1.070   0.114  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.647   1.290   0.011  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.444  -0.370  -1.350  1.00  0.00           C  
HETATM   29  O8  UNL     1      -2.698  -0.511  -2.508  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.517  -1.408  -1.264  1.00  0.00           C  
HETATM   31  O9  UNL     1      -5.751  -0.920  -1.726  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.651  -2.042   0.080  1.00  0.00           C  
HETATM   33  O10 UNL     1      -3.835  -3.144   0.166  1.00  0.00           O  
HETATM   34  H1  UNL     1      -6.465   2.347  -1.436  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.647   3.482  -0.074  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.823   2.175  -0.293  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.313  -1.399   2.062  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.441  -0.029   2.739  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.986  -1.741   2.055  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.189  -1.496  -0.013  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.302  -1.943   0.140  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.146  -2.231   0.321  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.428   2.205   1.839  1.00  0.00           H  
HETATM   44  H11 UNL     1       8.915   1.950   1.951  1.00  0.00           H  
HETATM   45  H12 UNL     1      10.874  -0.380   1.234  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.752  -1.199  -0.877  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.260  -0.930  -0.978  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.766   2.861   0.192  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.267   2.292  -0.074  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.908   0.624  -1.364  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.118   0.306  -2.565  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.237  -2.229  -1.985  1.00  0.00           H  
HETATM   53  H20 UNL     1      -5.725  -0.738  -2.692  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.718  -2.388   0.205  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.347  -3.974  -0.043  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   38
CONECT    6    7   32   39
CONECT    7    8
CONECT    8    9   28   40
CONECT    9   10
CONECT   10   11   11   27
CONECT   11   12   41
CONECT   12   13   13   42
CONECT   13   14   26
CONECT   14   15   15   16
CONECT   16   17   24   24
CONECT   17   18   18   23
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   22
CONECT   21   45
CONECT   22   23   23   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   26
CONECT   26   27   27
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   55
END

HMDB0030689
     RDKit          3D
6''-O-Acetyldaidzin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.7551    2.4188   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038    1.5741    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    2.0064    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    0.3622    0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825   -0.5317    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948   -1.0868    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -0.1589    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4850   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    0.4514   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    0.1785    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -1.0759    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.2499    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.1760    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -0.3669    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.5202    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.7548    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    0.6476    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493    1.4593    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    1.3169    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    0.3739    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764    0.2210    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -0.4360   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -0.2979   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.9714    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    2.1180    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    1.0703    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    1.2895    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.3703   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.5110   -2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.4081   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -0.9195   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -2.0420    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -3.1436    0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    2.3466   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6466    3.4825   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231    2.1752   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -1.3994    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   -0.0285    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -1.7410    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.4957   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -1.9430    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -2.2312    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281    2.2051    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148    1.9500    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742   -0.3801    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -1.1990   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -0.9301   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    2.8609    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    2.2918   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    0.6239   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.3064   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -2.2288   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255   -0.7380   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -2.3883    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -3.9741   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 27 10  1  0
 26 13  1  0
 23 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6"-O-acetyldaidzin	HMDB
6-O-Acetyldaidzin	HMDB
Daidzein 6''-O-acetate	HMDB
(3,4,5-Trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₀

Average Molecular Weight

458.419

Monoisotopic Molecular Weight

458.121296908

IUPAC Name

(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate

Traditional Name

(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate

CAS Registry Number

71385-83-6

SMILES

CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3

InChI Key

ZMOZJTDOTOZVRT-UHFFFAOYSA-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
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030689)
Cytoplasm (HMDB: HMDB0030689)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030689)

Source

Endogenous

Endogenous (HMDB: HMDB0030689)

Plant

Exogenous

Food

Food (HMDB: HMDB0030689)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Milk and milk product

Fermented milk product

Yogurt (FooDB: FOOD00620)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0030689)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0030689)
Antioxidant (HMDB: HMDB0030689)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	186 - 189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	1.43	ALOGPS
logP	0.9	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111 m³·mol⁻¹	ChemAxon
Polarizability	45.38 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.658	31661259
DarkChem	[M-H]-	203.686	31661259
DeepCCS	[M+H]+	200.344	30932474
DeepCCS	[M-H]-	197.948	30932474
DeepCCS	[M-2H]-	230.857	30932474
DeepCCS	[M+Na]+	206.256	30932474
AllCCS	[M+H]+	206.1	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	208.2	32859911
AllCCS	[M+Na]+	208.7	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	203.4	32859911
AllCCS	[M+HCOO]-	204.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.96 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2432 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	101.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1891.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	146.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	348.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	405.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	266.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	761.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	402.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1260.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	326.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	120.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Acetyldaidzin	CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	5113.6	Standard polar	33892256
6''-O-Acetyldaidzin	CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	3813.0	Standard non polar	33892256
6''-O-Acetyldaidzin	CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4404.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Acetyldaidzin,1TMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4201.3	Semi standard non polar	33892256
6''-O-Acetyldaidzin,1TMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4204.1	Semi standard non polar	33892256
6''-O-Acetyldaidzin,1TMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4204.9	Semi standard non polar	33892256
6''-O-Acetyldaidzin,1TMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4191.3	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4057.7	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4053.6	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4060.6	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4076.4	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TMS,isomer #5	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4094.0	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TMS,isomer #6	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4079.6	Semi standard non polar	33892256
6''-O-Acetyldaidzin,3TMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3970.5	Semi standard non polar	33892256
6''-O-Acetyldaidzin,3TMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3991.6	Semi standard non polar	33892256
6''-O-Acetyldaidzin,3TMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3970.4	Semi standard non polar	33892256
6''-O-Acetyldaidzin,3TMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4034.9	Semi standard non polar	33892256
6''-O-Acetyldaidzin,4TMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3950.8	Semi standard non polar	33892256
6''-O-Acetyldaidzin,1TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4437.9	Semi standard non polar	33892256
6''-O-Acetyldaidzin,1TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4477.0	Semi standard non polar	33892256
6''-O-Acetyldaidzin,1TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4476.2	Semi standard non polar	33892256
6''-O-Acetyldaidzin,1TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4469.4	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4586.9	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4577.5	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4595.2	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4600.1	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4621.6	Semi standard non polar	33892256
6''-O-Acetyldaidzin,2TBDMS,isomer #6	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4612.2	Semi standard non polar	33892256
6''-O-Acetyldaidzin,3TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4701.3	Semi standard non polar	33892256
6''-O-Acetyldaidzin,3TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4724.7	Semi standard non polar	33892256
6''-O-Acetyldaidzin,3TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4700.8	Semi standard non polar	33892256
6''-O-Acetyldaidzin,3TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4723.7	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 - 6''-O-Acetyldaidzin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9334500000-380823433d6fc23ef636	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Acetyldaidzin GC-MS (3 TMS) - 70eV, Positive	splash10-0r03-4133009000-3493ed7aaa29f3bdcceb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Acetyldaidzin 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 - 6''-O-Acetyldaidzin 6V, Positive-QTOF	splash10-0a4i-0190100000-5026e86462778f1bf851	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 10V, Positive-QTOF	splash10-0a4i-1092600000-3b19d6e84cb3fd3d3392	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 20V, Positive-QTOF	splash10-0a4i-0090000000-6227eb87833c05a4d5ba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 40V, Positive-QTOF	splash10-0a6r-3290000000-bbd3bced8babef48bd98	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 10V, Negative-QTOF	splash10-0a4i-9141600000-26f693d837da71111b00	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 20V, Negative-QTOF	splash10-0zfr-9071000000-87ff915f3f672dd9f8a7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 40V, Negative-QTOF	splash10-0zfr-8290000000-37355f579429bdeca897	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 10V, Negative-QTOF	splash10-0udi-0190000000-f89528e5904428bcdde1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 20V, Negative-QTOF	splash10-0udi-1090000000-8f2cf39081314acb209e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 40V, Negative-QTOF	splash10-0fb9-1190000000-81f27a425ee6c55d24d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 10V, Positive-QTOF	splash10-0a4i-0090000000-f9ac9b74dd03f5f44a65	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 20V, Positive-QTOF	splash10-0a4i-0190000000-f0b7e7de5306eb3b80b6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetyldaidzin 40V, Positive-QTOF	splash10-0a4l-7291200000-c51d9991bc2867b40bf0	2021-09-25	Wishart Lab	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002609

KNApSAcK ID

C00010078

Chemspider ID

26463584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53398699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

6''-O-Acetyldaidzin → 3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one	details

Showing metabocard for 6''-O-Acetyldaidzin (HMDB0030689)

MOL for HMDB0030689 (6''-O-Acetyldaidzin)

3D MOL for HMDB0030689 (6''-O-Acetyldaidzin)

3D SDF for HMDB0030689 (6''-O-Acetyldaidzin)

3D-SDF for HMDB0030689 (6''-O-Acetyldaidzin)

PDB for HMDB0030689 (6''-O-Acetyldaidzin)

3D PDB for HMDB0030689 (6''-O-Acetyldaidzin)

SMILES for HMDB0030689 (6''-O-Acetyldaidzin)

INCHI for HMDB0030689 (6''-O-Acetyldaidzin)

Structure for HMDB0030689 (6''-O-Acetyldaidzin)

3D Structure for HMDB0030689 (6''-O-Acetyldaidzin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions