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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:40:13 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040129

Secondary Accession Numbers

HMDB40129

Metabolite Identification

Common Name

5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside

Description

5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 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. 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside has been detected, but not quantified in, pulses. This could make 5,7-dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside.

Structure

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

  Mrv0541 05061311392D          

 33 36  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  2  1  0  0  0  0
 29 13  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  1  0  0  0  0
 31  9  1  0  0  0  0
 31 14  1  0  0  0  0
 32 10  1  0  0  0  0
 32 23  1  0  0  0  0
 33 15  1  0  0  0  0
 33 23  1  0  0  0  0
M  END

HMDB0040129
     RDKit          3D
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2341   -0.5796    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.0591    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    0.6929    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610    0.9442   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    1.6801   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    2.1998   -2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    1.9470   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.2140   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.9786   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    1.9802   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    1.7745   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    0.5744   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    0.4410   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.8165   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -1.0100   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.0963   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812    0.0234   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.6447   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7378   -0.3372   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.4341    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    2.7311    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    0.7789    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032    0.5288    2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.4226    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.5834    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.9223   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -3.1804   -0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -4.1063    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -1.7169   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -2.7620   -1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -0.4709   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -0.3023   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -1.3021   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.4061    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170    0.1888    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -1.0699    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712    0.5388    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    1.8602   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    2.7887   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    2.3773   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    2.9836   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    1.3395   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    0.9159   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    1.3944   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892   -0.0963   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241   -0.2500   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -1.3758   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    1.6095    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    3.0175   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    1.5191    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    1.3227    3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -1.3626    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -0.2725    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -5.0480   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -4.4293    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -3.7651    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -3.6803   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
  8  3  1  0
 32  9  1  0
 31 12  1  0
 24 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 30 57  1  0
M  END

  Mrv0541 05061311392D          

 33 36  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  2  1  0  0  0  0
 29 13  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  1  0  0  0  0
 31  9  1  0  0  0  0
 31 14  1  0  0  0  0
 32 10  1  0  0  0  0
 32 23  1  0  0  0  0
 33 15  1  0  0  0  0
 33 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040129

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O10/c1-10-17(24)20(27)21(28)23(32-10)33-15-8-14-16(19(26)22(15)30-3)18(25)12(9-31-14)11-6-4-5-7-13(11)29-2/h4-10,17,20-21,23-24,26-28H,1-3H3

> <INCHI_KEY>
WNIHYNZJOPCHOA-UHFFFAOYSA-N

> <FORMULA>
C23H24O10

> <MOLECULAR_WEIGHT>
460.4307

> <EXACT_MASS>
460.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.018899064430435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-6-methoxy-3-(2-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.8439370533333332

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.213764509476531

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.052231936489504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200378955648

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
113.22909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-methoxy-3-(2-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040129
     RDKit          3D
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2341   -0.5796    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.0591    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    0.6929    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610    0.9442   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    1.6801   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    2.1998   -2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    1.9470   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.2140   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.9786   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    1.9802   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    1.7745   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    0.5744   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    0.4410   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.8165   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -1.0100   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.0963   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812    0.0234   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.6447   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7378   -0.3372   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.4341    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    2.7311    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    0.7789    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032    0.5288    2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.4226    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.5834    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.9223   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -3.1804   -0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -4.1063    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -1.7169   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -2.7620   -1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -0.4709   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -0.3023   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -1.3021   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.4061    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170    0.1888    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -1.0699    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712    0.5388    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    1.8602   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    2.7887   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    2.3773   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    2.9836   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    1.3395   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    0.9159   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    1.3944   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892   -0.0963   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241   -0.2500   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -1.3758   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    1.6095    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    3.0175   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    1.5191    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    1.3227    3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -1.3626    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -0.2725    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -5.0480   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -4.4293    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -3.7651    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -3.6803   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
  8  3  1  0
 32  9  1  0
 31 12  1  0
 24 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   13                                                       
CONECT    8   14   15                                                       
CONECT    9   12   31                                                       
CONECT   10    1   17   32                                                  
CONECT   11    6   12   13                                                  
CONECT   12    9   11   18                                                  
CONECT   13    7   11   29                                                  
CONECT   14    8   16   31                                                  
CONECT   15    8   22   33                                                  
CONECT   16   14   18   19                                                  
CONECT   17   10   20   24                                                  
CONECT   18   12   16   25                                                  
CONECT   19   16   22   26                                                  
CONECT   20   17   21   27                                                  
CONECT   21   20   23   28                                                  
CONECT   22   15   19   30                                                  
CONECT   23   21   32   33                                                  
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    2   13                                                       
CONECT   30    3   22                                                       
CONECT   31    9   14                                                       
CONECT   32   10   23                                                       
CONECT   33   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0040129
HETATM    1  C1  UNL     1       6.234  -0.580   2.092  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.333  -0.059   1.159  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.805   0.693   0.075  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.161   0.944  -0.104  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.649   1.680  -1.162  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.780   2.200  -2.095  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.435   1.947  -1.913  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.936   1.214  -0.861  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.487   0.979  -0.737  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.582   1.980  -0.475  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.293   1.775  -0.371  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.775   0.574  -0.516  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.602   0.441  -0.392  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.135  -0.816  -0.544  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.490  -1.010  -0.435  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.504  -0.096  -0.181  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.381   0.023  -1.259  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.565   0.645  -0.991  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.738  -0.337  -1.124  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.628   1.434   0.270  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.106   2.731   0.059  1.00  0.00           O  
HETATM   22  C17 UNL     1      -5.054   0.779   1.477  1.00  0.00           C  
HETATM   23  O6  UNL     1      -6.003   0.529   2.466  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.264  -0.423   1.101  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.260  -0.583   2.082  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.311  -1.922  -0.815  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.845  -3.180  -0.966  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.034  -4.106   0.065  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.034  -1.717  -0.923  1.00  0.00           C  
HETATM   30  O9  UNL     1       1.933  -2.762  -1.191  1.00  0.00           O  
HETATM   31  C22 UNL     1       1.629  -0.471  -0.780  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.993  -0.302  -0.897  1.00  0.00           C  
HETATM   33  O10 UNL     1       3.709  -1.302  -1.139  1.00  0.00           O  
HETATM   34  H1  UNL     1       5.761  -1.406   2.693  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.617   0.189   2.798  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.128  -1.070   1.625  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.871   0.539   0.629  1.00  0.00           H  
HETATM   38  H5  UNL     1       8.730   1.860  -1.274  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.129   2.789  -2.948  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.768   2.377  -2.676  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.017   2.984  -0.354  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.170   1.340  -0.183  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.093   0.916  -0.025  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.716   1.394  -1.827  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.389  -0.096  -1.976  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.324  -0.250  -0.210  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.357  -1.376  -1.308  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.725   1.610   0.483  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.504   3.017  -0.810  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.339   1.519   1.941  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.133   1.323   3.073  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.806  -1.363   1.062  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.612  -0.273   2.961  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.452  -5.048  -0.140  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.089  -4.429   0.140  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.686  -3.765   1.056  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.528  -3.680  -1.300  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9
CONECT    9   10   10   32
CONECT   10   11   41
CONECT   11   12
CONECT   12   13   13   31
CONECT   13   14   42
CONECT   14   15   26   26
CONECT   15   16
CONECT   16   17   24   43
CONECT   17   18
CONECT   18   19   20   44
CONECT   19   45   46   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   24   50
CONECT   23   51
CONECT   24   25   52
CONECT   25   53
CONECT   26   27   29
CONECT   27   28
CONECT   28   54   55   56
CONECT   29   30   31   31
CONECT   30   57
CONECT   31   32
CONECT   32   33   33
END

HMDB0040129
     RDKit          3D
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2341   -0.5796    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.0591    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    0.6929    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610    0.9442   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    1.6801   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    2.1998   -2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    1.9470   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.2140   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.9786   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    1.9802   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    1.7745   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    0.5744   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    0.4410   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.8165   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -1.0100   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -0.0963   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812    0.0234   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.6447   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7378   -0.3372   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.4341    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    2.7311    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    0.7789    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032    0.5288    2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.4226    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.5834    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -1.9223   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -3.1804   -0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -4.1063    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -1.7169   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -2.7620   -1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -0.4709   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -0.3023   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -1.3021   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.4061    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170    0.1888    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -1.0699    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712    0.5388    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    1.8602   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    2.7887   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    2.3773   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    2.9836   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    1.3395   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    0.9159   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    1.3944   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892   -0.0963   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241   -0.2500   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -1.3758   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249    1.6095    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    3.0175   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    1.5191    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    1.3227    3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -1.3626    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -0.2725    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -5.0480   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -4.4293    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -3.7651    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -3.6803   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
  8  3  1  0
 32  9  1  0
 31 12  1  0
 24 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₀

Average Molecular Weight

460.4307

Monoisotopic Molecular Weight

460.136946988

IUPAC Name

5-hydroxy-6-methoxy-3-(2-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-6-methoxy-3-(2-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

275816-77-8

SMILES

COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O)=C2C1=O

InChI Identifier

InChI=1S/C23H24O10/c1-10-17(24)20(27)21(28)23(32-10)33-15-8-14-16(19(26)22(15)30-3)18(25)12(9-31-14)11-6-4-5-7-13(11)29-2/h4-10,17,20-21,23-24,26-28H,1-3H3

InChI Key

WNIHYNZJOPCHOA-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
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyran
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040129)
Cytoplasm (HMDB: HMDB0040129)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040129)

Source

Exogenous

Exogenous (HMDB: HMDB0040129)

Food

Food (HMDB: HMDB0040129)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0040129)
Fabaceae (HMDB: HMDB0040129)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040129)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.84	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.23 m³·mol⁻¹	ChemAxon
Polarizability	46.02 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]+	207.855	31661259
DarkChem	[M-H]-	202.551	31661259
DeepCCS	[M+H]+	196.954	30932474
DeepCCS	[M-H]-	194.596	30932474
DeepCCS	[M-2H]-	227.988	30932474
DeepCCS	[M+Na]+	203.216	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.1	32859911
AllCCS	[M+NH4]+	210.5	32859911
AllCCS	[M+Na]+	211.1	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	207.0	32859911
AllCCS	[M+HCOO]-	207.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O)=C2C1=O	4695.5	Standard polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O)=C2C1=O	3736.7	Standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O)=C2C1=O	4027.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TMS,isomer #1	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)=C(OC)C(O)=C2C1=O	3748.5	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TMS,isomer #2	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)=C(OC)C(O)=C2C1=O	3729.0	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TMS,isomer #3	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)=C(OC)C(O)=C2C1=O	3728.4	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TMS,isomer #4	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O[Si](C)(C)C)=C2C1=O	3827.4	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #1	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(OC)C(O)=C2C1=O	3608.0	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #2	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(OC)C(O)=C2C1=O	3632.7	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #3	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)=C(OC)C(O[Si](C)(C)C)=C2C1=O	3661.2	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #4	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(OC)C(O)=C2C1=O	3621.1	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #5	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)=C(OC)C(O[Si](C)(C)C)=C2C1=O	3618.2	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TMS,isomer #6	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2C1=O	3644.9	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TMS,isomer #1	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(OC)C(O)=C2C1=O	3555.0	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TMS,isomer #2	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(OC)C(O[Si](C)(C)C)=C2C1=O	3542.7	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TMS,isomer #3	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2C1=O	3572.6	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TMS,isomer #4	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2C1=O	3543.0	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,4TMS,isomer #1	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2C1=O	3535.2	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TBDMS,isomer #1	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(OC)C(O)=C2C1=O	3991.1	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TBDMS,isomer #2	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(OC)C(O)=C2C1=O	3962.8	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TBDMS,isomer #3	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C2C1=O	3980.0	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,1TBDMS,isomer #4	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4038.2	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #1	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(OC)C(O)=C2C1=O	4040.6	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #2	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C2C1=O	4066.8	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #3	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4071.2	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #4	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C2C1=O	4059.7	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #5	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4040.5	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,2TBDMS,isomer #6	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4044.8	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TBDMS,isomer #1	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O)=C2C1=O	4152.5	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TBDMS,isomer #2	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4140.7	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TBDMS,isomer #3	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4145.2	Semi standard non polar	33892256
5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside,3TBDMS,isomer #4	COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4141.4	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 - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9103400000-1ec0b948641945f4ea80	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3113019000-aa1c58635e3d84a40035	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 10V, Positive-QTOF	splash10-02ta-0168900000-1f9ba83061a05128b190	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 20V, Positive-QTOF	splash10-014j-0498000000-d5dfffc18124d2478ee0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 40V, Positive-QTOF	splash10-05mk-1291000000-dd22961c1913ea77138c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 10V, Negative-QTOF	splash10-0bt9-2106900000-76f1875d6ab4c07f1bd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 20V, Negative-QTOF	splash10-08fs-1369400000-d33d05aef9d6da296e4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 40V, Negative-QTOF	splash10-0bt9-6894000000-5624d04076f3b9fdfe0a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 10V, Positive-QTOF	splash10-014i-0009200000-c569657e6106fb60d1dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 20V, Positive-QTOF	splash10-014i-0069000000-77992a929ac8441b7ab3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 40V, Positive-QTOF	splash10-03dm-5249100000-e3f1dd03926fc148c82d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 10V, Negative-QTOF	splash10-0a4i-0001900000-759920f3de5d633f4451	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 20V, Negative-QTOF	splash10-03di-1279600000-3046fee7adcce2457572	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside 40V, Negative-QTOF	splash10-07c7-1091100000-6109501b9d89b492080e	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

FDB019822

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752779

PDB ID

Not Available

ChEBI ID

168269

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.. .

Showing metabocard for 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside (HMDB0040129)

MOL for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

3D MOL for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

3D SDF for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

3D-SDF for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

PDB for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

3D PDB for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

SMILES for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

INCHI for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

Structure for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

3D Structure for HMDB0040129 (5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra