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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:02:23 UTC

Update Date

2021-09-23 04:02:23 UTC

HMDB ID

HMDB0301965

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide

Description

5,4'-dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide is a member of the class of compounds known as flavonoid o-glucuronides. Flavonoid o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. 5,4'-dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5,4'-dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide can be found in spinach, which makes 5,4'-dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212162D          

 36 40  0  0  0  0            999 V2000
   -2.3328   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    0.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8119    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0974    2.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3830    0.8169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 21  3  1  0  0  0  0
  3  2  2  0  0  0  0
 19  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 28 31  1  6  0  0  0
 25 32  1  1  0  0  0
 26 33  1  6  0  0  0
 27 34  1  1  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END

HMDB0301965
     RDKit          3D
5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
 56 60  0  0  0  0  0  0  0  0999 V2000
    2.9333   -2.5931    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -2.7014    0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.5926    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.6719   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.7450   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.8315    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.7663    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.6030    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -0.6138    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.4551    0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5547    0.8425    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    0.4573    1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0308   -1.0271    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.7252    1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633   -1.6208    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399    0.9951    0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5380    2.0532    0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    1.3660   -0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5458    1.5327   -2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    0.2175   -1.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1603    0.2162   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.4739   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    0.4364   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.3497   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    0.5525   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    1.6849   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    1.8959   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    0.9902   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -0.1600   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -1.0158   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -0.3419   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -1.4257    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -2.3078    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809    1.4191   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1845    2.7544   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    2.9050   -2.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -3.2403    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.9279    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.5491    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -2.8007    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -2.6487    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884    1.3513   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790    0.8876    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0644   -1.2810    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    0.1289   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4576    1.8691    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    2.2573   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3687    0.7903   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.7109   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -0.6105   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    1.4207   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    1.3442   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    2.3620   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -1.8247    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967    3.4626   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8245    2.8653   -3.1771 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 32  3  1  0
 23  5  1  0
 31 25  1  0
 20 10  1  0
 36 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  6
 12 43  1  1
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  1
 19 48  1  0
 20 49  1  1
 21 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 30 54  1  0
 35 55  1  0
 35 56  1  0
M  END


  Mrv0541 02241212162D          

 36 40  0  0  0  0            999 V2000
   -2.3328   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    0.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8119    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0974    2.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3830    0.8169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 21  3  1  0  0  0  0
  3  2  2  0  0  0  0
 19  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 28 31  1  6  0  0  0
 25 32  1  1  0  0  0
 26 33  1  6  0  0  0
 27 34  1  1  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301965

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/t15-,16-,17+,21-,23+/m0/s1

> <INCHI_KEY>
QZRLCSNTKHSVAP-QJAHINBCSA-N

> <FORMULA>
C23H20O13

> <MOLECULAR_WEIGHT>
504.3971

> <EXACT_MASS>
504.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.429686653213494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.5516974090000001

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.77274473424368

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1520835665916307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833936

> <JCHEM_POLAR_SURFACE_AREA>
190.67

> <JCHEM_REFRACTIVITY>
115.4303

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301965
     RDKit          3D
5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
 56 60  0  0  0  0  0  0  0  0999 V2000
    2.9333   -2.5931    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -2.7014    0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.5926    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.6719   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.7450   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.8315    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.7663    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.6030    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -0.6138    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.4551    0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5547    0.8425    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    0.4573    1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0308   -1.0271    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.7252    1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633   -1.6208    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399    0.9951    0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5380    2.0532    0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    1.3660   -0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5458    1.5327   -2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    0.2175   -1.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1603    0.2162   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.4739   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    0.4364   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.3497   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    0.5525   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    1.6849   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    1.8959   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    0.9902   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -0.1600   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -1.0158   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -0.3419   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -1.4257    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -2.3078    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809    1.4191   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1845    2.7544   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    2.9050   -2.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -3.2403    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.9279    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.5491    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -2.8007    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -2.6487    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884    1.3513   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790    0.8876    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0644   -1.2810    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    0.1289   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4576    1.8691    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    2.2573   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3687    0.7903   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.7109   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -0.6105   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    1.4207   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    1.3442   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    2.3620   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -1.8247    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967    3.4626   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8245    2.8653   -3.1771 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 32  3  1  0
 23  5  1  0
 31 25  1  0
 20 10  1  0
 36 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  6
 12 43  1  1
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  1
 19 48  1  0
 20 49  1  1
 21 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 30 54  1  0
 35 55  1  0
 35 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.355  -1.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.688  -2.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.688  -3.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.355  -4.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.021  -3.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.021  -2.325   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.687  -1.555   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.687  -4.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.354  -3.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.354  -2.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.980  -1.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.314   0.755   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.980  -0.015   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.314  -2.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.647  -1.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.647  -0.015   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.687  -6.175   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.355  -6.175   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.153  -1.849   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.058  -3.095   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.153  -4.341   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.980  -4.635   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.314  -3.865   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.648   0.755   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.982   1.525   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.982   3.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.648   3.835   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.315   3.065   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.315   1.525   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.981   0.755   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.981   3.835   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.316   0.755   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.316   3.835   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.648   5.375   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.649   1.525   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.316  -0.785   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    4   21    2                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    8    6                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   22                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   30                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21    3   20                                                       
CONECT   22    9   23                                                       
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   24   28   30                                                  
CONECT   30   16   29                                                       
CONECT   31   28                                                            
CONECT   32   25   35   36                                                  
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   32                                                            
CONECT   36   32                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0301965
HETATM    1  C1  UNL     1       2.933  -2.593   2.400  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.023  -2.701   0.978  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.460  -1.593   0.269  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.620  -0.672  -0.239  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.169  -0.745  -0.108  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.455  -1.832   0.279  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.908  -1.766   0.421  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.650  -0.603   0.182  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.015  -0.614   0.345  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.852   0.455   0.145  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.555   0.843   1.288  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.865   0.457   1.323  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.031  -1.027   1.523  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.013  -1.725   1.638  1.00  0.00           O  
HETATM   15  O5  UNL     1      -7.263  -1.621   1.579  1.00  0.00           O  
HETATM   16  C11 UNL     1      -6.740   0.995   0.240  1.00  0.00           C  
HETATM   17  O6  UNL     1      -7.538   2.053   0.626  1.00  0.00           O  
HETATM   18  C12 UNL     1      -5.833   1.366  -0.933  1.00  0.00           C  
HETATM   19  O7  UNL     1      -6.546   1.533  -2.099  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.832   0.217  -1.018  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.160   0.216  -2.226  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.887   0.474  -0.210  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.475   0.436  -0.359  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.105   0.350  -0.884  1.00  0.00           O  
HETATM   25  C16 UNL     1       4.357   0.552  -1.081  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.797   1.685  -1.791  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.129   1.896  -1.999  1.00  0.00           C  
HETATM   28  C19 UNL     1       7.020   0.990  -1.507  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.649  -0.160  -0.791  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.592  -1.016  -0.332  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.292  -0.342  -0.599  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.841  -1.426   0.083  1.00  0.00           C  
HETATM   33  O11 UNL     1       5.584  -2.308   0.570  1.00  0.00           O  
HETATM   34  O12 UNL     1       8.281   1.419  -1.842  1.00  0.00           O  
HETATM   35  C23 UNL     1       8.185   2.754  -2.283  1.00  0.00           C  
HETATM   36  O13 UNL     1       6.828   2.905  -2.650  1.00  0.00           O  
HETATM   37  H1  UNL     1       2.104  -3.240   2.753  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.878  -2.928   2.850  1.00  0.00           H  
HETATM   39  H3  UNL     1       2.675  -1.549   2.652  1.00  0.00           H  
HETATM   40  H4  UNL     1       0.960  -2.801   0.453  1.00  0.00           H  
HETATM   41  H5  UNL     1      -1.448  -2.649   0.731  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.288   1.351  -0.166  1.00  0.00           H  
HETATM   43  H7  UNL     1      -6.279   0.888   2.287  1.00  0.00           H  
HETATM   44  H8  UNL     1      -8.064  -1.281   2.063  1.00  0.00           H  
HETATM   45  H9  UNL     1      -7.356   0.129  -0.140  1.00  0.00           H  
HETATM   46  H10 UNL     1      -8.458   1.869   0.259  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.268   2.257  -0.626  1.00  0.00           H  
HETATM   48  H12 UNL     1      -6.369   0.790  -2.740  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.390  -0.711  -0.886  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.396  -0.610  -2.743  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.390   1.421  -0.417  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.977   1.344  -0.672  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.060   2.362  -2.155  1.00  0.00           H  
HETATM   54  H18 UNL     1       7.624  -1.825   0.154  1.00  0.00           H  
HETATM   55  H19 UNL     1       8.497   3.463  -1.503  1.00  0.00           H  
HETATM   56  H20 UNL     1       8.824   2.865  -3.177  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   24
CONECT    5    6    6   23
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   22
CONECT    9   10
CONECT   10   11   20   42
CONECT   11   12
CONECT   12   13   16   43
CONECT   13   14   14   15
CONECT   15   44
CONECT   16   17   18   45
CONECT   17   46
CONECT   18   19   20   47
CONECT   19   48
CONECT   20   21   49
CONECT   21   50
CONECT   22   23   23   51
CONECT   23   52
CONECT   24   25
CONECT   25   26   26   31
CONECT   26   27   53
CONECT   27   28   28   36
CONECT   28   29   34
CONECT   29   30   31   31
CONECT   30   54
CONECT   31   32
CONECT   32   33   33
CONECT   34   35
CONECT   35   36   55   56
END

HMDB0301965
     RDKit          3D
5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
 56 60  0  0  0  0  0  0  0  0999 V2000
    2.9333   -2.5931    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -2.7014    0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.5926    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.6719   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.7450   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.8315    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.7663    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.6030    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -0.6138    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.4551    0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5547    0.8425    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    0.4573    1.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0308   -1.0271    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.7252    1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633   -1.6208    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399    0.9951    0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5380    2.0532    0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    1.3660   -0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5458    1.5327   -2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322    0.2175   -1.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1603    0.2162   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.4739   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    0.4364   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.3497   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    0.5525   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    1.6849   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    1.8959   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    0.9902   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -0.1600   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -1.0158   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -0.3419   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -1.4257    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -2.3078    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809    1.4191   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1845    2.7544   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    2.9050   -2.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -3.2403    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.9279    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.5491    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -2.8007    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -2.6487    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884    1.3513   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790    0.8876    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0644   -1.2810    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    0.1289   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4576    1.8691    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    2.2573   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3687    0.7903   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.7109   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -0.6105   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    1.4207   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    1.3442   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    2.3620   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -1.8247    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967    3.4626   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8245    2.8653   -3.1771 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 32  3  1  0
 23  5  1  0
 31 25  1  0
 20 10  1  0
 36 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  6
 12 43  1  1
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  1
 19 48  1  0
 20 49  1  1
 21 50  1  0
 22 51  1  0
 23 52  1  0
 26 53  1  0
 30 54  1  0
 35 55  1  0
 35 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₀O₁₃

Average Molecular Weight

504.3971

Monoisotopic Molecular Weight

504.090390726

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/t15-,16-,17+,21-,23+/m0/s1

InChI Key

QZRLCSNTKHSVAP-QJAHINBCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
1-benzopyran
Benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.98	ALOGPS
logP	0.55	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.43 m³·mol⁻¹	ChemAxon
Polarizability	47.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	212.943	32859911
AllCCS	[M+H-H2O]+	210.884	32859911
AllCCS	[M+Na]+	215.363	32859911
AllCCS	[M+NH4]+	214.827	32859911
AllCCS	[M-H]-	210.329	32859911
AllCCS	[M+Na-2H]-	211.031	32859911
AllCCS	[M+HCOO]-	211.958	32859911
DeepCCS	[M+H]+	206.997	30932474
DeepCCS	[M-H]-	205.172	30932474
DeepCCS	[M-2H]-	238.414	30932474
DeepCCS	[M+Na]+	212.603	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Positive-QTOF	splash10-056r-0109640000-571a56ce423c743707a9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Positive-QTOF	splash10-004i-0129100000-86feac30cad65e17f4a3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Positive-QTOF	splash10-03gi-3459000000-deae7cf11b6d5704aafc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Negative-QTOF	splash10-0ufr-1208690000-eb0652fd2a0977568e44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Negative-QTOF	splash10-004i-1109300000-3f5f34571d578bfc4dab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Negative-QTOF	splash10-03fr-2219000000-f686d0629229f6c57e78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Positive-QTOF	splash10-0a4i-0000090000-cf2d6666ed603322b884	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Positive-QTOF	splash10-0a4i-0000090000-01b86bc79df94e935a23	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Positive-QTOF	splash10-05o0-2930030000-4e932e0580ade1285fd3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Negative-QTOF	splash10-0udi-0000090000-5cc9d24c77a1cfbee8c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Negative-QTOF	splash10-0udi-0310090000-5856014331d3cc764e31	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Negative-QTOF	splash10-014i-1932110000-1f24017fd75bb92041db	2021-10-21	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

FDB001691

KNApSAcK ID

Not Available

Chemspider ID

59696226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide (HMDB0301965)

MOL for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D MOL for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D SDF for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D-SDF for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

PDB for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D PDB for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

SMILES for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

INCHI for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

Structure for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D Structure for HMDB0301965 (5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra