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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 14:53:34 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240517

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Formononetin 7-glucuronide

Description

Formononetin 7-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on Formononetin 7-glucuronide.

Structure

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

  Mrv1652310111916532D          

 37 40  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 17 24  1  6  0  0  0
 18 25  1  1  0  0  0
 19 26  1  1  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 22 30  1  6  0  0  0
 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  6  0  0  0
 20 36  1  1  0  0  0
 22 37  1  1  0  0  0
M  END

HMDB0240517
     RDKit          3D
Formononetin 7-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.9497    2.7178   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.9758   -2.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.9621   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801    0.7145   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -0.2893   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -0.0786   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.0724   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -2.3250    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -3.2450    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -4.3791    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -2.9013    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -3.7777    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -3.4181    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.1097    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.7708    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.5284    0.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1054   -0.0670    1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.2658    1.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4150    1.6878    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    0.8290    3.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992    2.9812    2.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.7002   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5424    2.4367   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    0.6195   -0.9699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3980    0.5568   -1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -0.7304   -0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8436   -1.3509   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -1.2482    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.6206    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.7626   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.1994   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.1848   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997    2.0453   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    2.2696   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    3.6637   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    0.5096   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -1.2614   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -2.6389    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -4.7779    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -4.0592    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.2241    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    1.8036    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742    3.1950    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    2.4305    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    2.1078   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.8931   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649    0.1077   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -1.4125   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -1.5751   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.2295   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    1.3770   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    3.1712   -1.7671 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  6
 18 42  1  1
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  0
 31 51  1  0
 32 52  1  0
M  END

  Mrv1652310111916532D          

 37 40  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 17 24  1  6  0  0  0
 18 25  1  1  0  0  0
 19 26  1  1  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 22 30  1  6  0  0  0
 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  6  0  0  0
 20 36  1  1  0  0  0
 22 37  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240517

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC3=C(C=C2)C(=O)C=C(O3)C2=CC=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)15-9-14(23)13-7-6-12(8-16(13)31-15)30-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
KDULJPKZESDTFK-SXFAUFNYSA-N

> <FORMULA>
C22H20O10

> <MOLECULAR_WEIGHT>
444.392

> <EXACT_MASS>
444.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.54021496811083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.5583549560000005

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216740610203455

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.879178915720077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826769728004

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
107.42709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240517
     RDKit          3D
Formononetin 7-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.9497    2.7178   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.9758   -2.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.9621   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801    0.7145   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -0.2893   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -0.0786   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.0724   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -2.3250    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -3.2450    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -4.3791    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -2.9013    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -3.7777    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -3.4181    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.1097    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.7708    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.5284    0.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1054   -0.0670    1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.2658    1.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4150    1.6878    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    0.8290    3.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992    2.9812    2.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.7002   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5424    2.4367   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    0.6195   -0.9699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3980    0.5568   -1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -0.7304   -0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8436   -1.3509   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -1.2482    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.6206    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.7626   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.1994   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.1848   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997    2.0453   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    2.2696   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    3.6637   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    0.5096   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -1.2614   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -2.6389    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -4.7779    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -4.0592    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.2241    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    1.8036    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742    3.1950    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    2.4305    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    2.1078   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.8931   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649    0.1077   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -1.4125   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -1.5751   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.2295   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    1.3770   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    3.1712   -1.7671 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  6
 18 42  1  1
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  0
 31 51  1  0
 32 52  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   12                                                       
CONECT    7    6   13                                                       
CONECT    8   12   16                                                       
CONECT    9   14   15                                                       
CONECT   10    2    3   15                                                  
CONECT   11    4    5   29                                                  
CONECT   12    6    8   30                                                  
CONECT   13    7   14   16                                                  
CONECT   14    9   13   23                                                  
CONECT   15    9   10   31                                                  
CONECT   16    8   13   31                                                  
CONECT   17   18   19   24   33                                             
CONECT   18   17   20   25   34                                             
CONECT   19   17   22   26   35                                             
CONECT   20   18   21   32   36                                             
CONECT   21   20   27   28                                                  
CONECT   22   19   30   32   37                                             
CONECT   23   14                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29    1   11                                                       
CONECT   30   12   22                                                       
CONECT   31   15   16                                                       
CONECT   32   20   22                                                       
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   22                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0240517
HETATM    1  C1  UNL     1       7.950   2.718  -2.152  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.578   2.976  -2.051  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.722   1.962  -1.608  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.180   0.715  -1.268  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.317  -0.289  -0.828  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.971  -0.079  -0.714  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.008  -1.072  -0.264  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.431  -2.325   0.083  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.464  -3.245   0.511  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.860  -4.379   0.823  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.141  -2.901   0.578  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.154  -3.778   0.994  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.166  -3.418   1.056  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.526  -2.110   0.682  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.864  -1.771   0.753  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.360  -0.528   0.419  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.105  -0.067   1.534  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.353   1.266   1.377  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.415   1.688   2.318  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.914   0.829   3.084  1.00  0.00           O  
HETATM   21  O6  UNL     1      -5.899   2.981   2.410  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.613   1.700  -0.032  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.542   2.437  -0.539  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.001   0.619  -0.970  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.398   0.557  -1.175  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.462  -0.730  -0.644  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.844  -1.351  -1.715  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.535  -1.248   0.270  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.799  -1.621   0.211  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.717  -0.763  -0.190  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.509   1.199  -1.064  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.366   2.185  -1.497  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.200   2.045  -3.003  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.378   2.270  -1.237  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.506   3.664  -2.347  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.234   0.510  -1.344  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.728  -1.261  -0.570  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.480  -2.639   0.043  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.462  -4.778   1.275  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.968  -4.059   1.371  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.651   0.224   0.082  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.422   1.804   1.729  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.874   3.195   2.175  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.475   2.431   0.013  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.319   2.108  -1.459  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.594   0.893  -1.989  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.865   0.108  -0.452  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.193  -1.412  -0.186  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.472  -1.575  -2.442  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.772  -0.230  -0.027  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.441   1.377  -0.978  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.006   3.171  -1.767  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8    8   30
CONECT    8    9   38
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   26   41
CONECT   17   18
CONECT   18   19   22   42
CONECT   19   20   20   21
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   49
CONECT   28   29   29   50
CONECT   29   30
CONECT   31   32   32   51
CONECT   32   52
END

HMDB0240517
     RDKit          3D
Formononetin 7-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.9497    2.7178   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.9758   -2.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.9621   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801    0.7145   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -0.2893   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -0.0786   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.0724   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -2.3250    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -3.2450    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -4.3791    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -2.9013    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -3.7777    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -3.4181    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.1097    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.7708    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.5284    0.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1054   -0.0670    1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.2658    1.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4150    1.6878    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    0.8290    3.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992    2.9812    2.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.7002   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5424    2.4367   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    0.6195   -0.9699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3980    0.5568   -1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -0.7304   -0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8436   -1.3509   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -1.2482    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.6206    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.7626   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.1994   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.1848   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997    2.0453   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    2.2696   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    3.6637   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    0.5096   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -1.2614   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -2.6389    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -4.7779    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -4.0592    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.2241    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    1.8036    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742    3.1950    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    2.4305    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    2.1078   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.8931   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649    0.1077   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -1.4125   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -1.5751   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.2295   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    1.3770   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    3.1712   -1.7671 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  6
 18 42  1  1
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  0
 31 51  1  0
 32 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₂₀O₁₀

Average Molecular Weight

444.392

Monoisotopic Molecular Weight

444.105646844

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC3=C(C=C2)C(=O)C=C(O3)C2=CC=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)15-9-14(23)13-7-6-12(8-16(13)31-15)30-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1

InChI Key

KDULJPKZESDTFK-SXFAUFNYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
Benzenoid
Oxane
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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

Cytoplasm (HMDB: HMDB0240517)
Extracellular (HMDB: HMDB0240517)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0240517)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0240517)

Organ

Kidney (HMDB: HMDB0240517)
Liver (HMDB: HMDB0240517)

Source

Endogenous

Endogenous (HMDB: HMDB0240517)

Plant

Plant (HMDB: HMDB0240517)

Exogenous

Food

Food (HMDB: HMDB0240517)
Legumes (HMDB: HMDB0240517)

Soy

Soy (HMDB: HMDB0240517)

Exogenous (HMDB: HMDB0240517)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0240517)

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
logP	1.03	ALOGPS
logP	0.56	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.43 m³·mol⁻¹	ChemAxon
Polarizability	43.54 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
DeepCCS	[M+H]+	189.562	30932474
DeepCCS	[M-H]-	187.717	30932474
DeepCCS	[M-2H]-	221.051	30932474
DeepCCS	[M+Na]+	196.096	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C(=O)C=C(O3)C2=CC=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5179.8	Standard polar	33892256
Formononetin 7-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C(=O)C=C(O3)C2=CC=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3929.7	Standard non polar	33892256
Formononetin 7-glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C(=O)C=C(O3)C2=CC=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4360.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-glucuronide,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4135.9	Semi standard non polar	33892256
Formononetin 7-glucuronide,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4134.0	Semi standard non polar	33892256
Formononetin 7-glucuronide,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4128.9	Semi standard non polar	33892256
Formononetin 7-glucuronide,1TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4133.6	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4054.9	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4037.9	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4047.3	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4016.6	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4028.4	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4015.9	Semi standard non polar	33892256
Formononetin 7-glucuronide,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	3989.4	Semi standard non polar	33892256
Formononetin 7-glucuronide,3TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4005.7	Semi standard non polar	33892256
Formononetin 7-glucuronide,3TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3995.7	Semi standard non polar	33892256
Formononetin 7-glucuronide,3TMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3981.7	Semi standard non polar	33892256
Formononetin 7-glucuronide,4TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	3993.7	Semi standard non polar	33892256
Formononetin 7-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4434.2	Semi standard non polar	33892256
Formononetin 7-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4405.4	Semi standard non polar	33892256
Formononetin 7-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4413.2	Semi standard non polar	33892256
Formononetin 7-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4424.9	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4603.6	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4580.1	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4610.7	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4556.7	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4579.4	Semi standard non polar	33892256
Formononetin 7-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4584.1	Semi standard non polar	33892256
Formononetin 7-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4709.6	Semi standard non polar	33892256
Formononetin 7-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4747.3	Semi standard non polar	33892256
Formononetin 7-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4726.9	Semi standard non polar	33892256
Formononetin 7-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4737.4	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 - Formononetin 7-glucuronide 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 - Formononetin 7-glucuronide 10V, Positive-QTOF	splash10-0002-0000900000-a0ca905edc8f55a1991a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-glucuronide 20V, Positive-QTOF	splash10-0002-0000900000-1a1573e6edc1ff12d8f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-glucuronide 40V, Positive-QTOF	splash10-0udi-0001900000-631fa94ca9b41885ac63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-glucuronide 10V, Negative-QTOF	splash10-0006-0000900000-4d1d40649ccbae8fb144	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-glucuronide 20V, Negative-QTOF	splash10-004i-0000900000-7b13942858696737e9ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-glucuronide 40V, Negative-QTOF	splash10-0006-0005900000-82842450835184259976	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

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

101220281

PDB ID

Not Available

ChEBI ID

189738

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

Not Available

Showing metabocard for Formononetin 7-glucuronide (HMDB0240517)

MOL for HMDB0240517 (Formononetin 7-glucuronide)

3D MOL for HMDB0240517 (Formononetin 7-glucuronide)

3D SDF for HMDB0240517 (Formononetin 7-glucuronide)

3D-SDF for HMDB0240517 (Formononetin 7-glucuronide)

PDB for HMDB0240517 (Formononetin 7-glucuronide)

3D PDB for HMDB0240517 (Formononetin 7-glucuronide)

SMILES for HMDB0240517 (Formononetin 7-glucuronide)

INCHI for HMDB0240517 (Formononetin 7-glucuronide)

Structure for HMDB0240517 (Formononetin 7-glucuronide)

3D Structure for HMDB0240517 (Formononetin 7-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra