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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:45:49 UTC

Update Date

2021-09-26 23:14:16 UTC

HMDB ID

HMDB0257723

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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 (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s,4s,5r)-6-[[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2h-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652308201919332D          

 34 37  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 15  1  0  0  0  0
 32  9  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0257723
     RDKit          3D
(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.3708   -0.4917    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    0.6463   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313    0.8447   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -0.1147   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.0337   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.9726   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -0.4380   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.5548    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.2874    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   -0.3997    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.1597    1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.2288    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -0.7203    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -0.5908   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.1425   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -1.1388   -2.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -1.6962   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    0.7700   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    0.9039   -1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    1.9025   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    3.0245    0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    1.5611    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    1.5248    2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -0.7846    2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.0569    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -1.4384    3.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.9438    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -1.2281    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -1.9755   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.9114   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    1.2360   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    2.2206   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377    1.9996   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4243    2.9813   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7351   -1.2641   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2543   -0.2100    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5840   -0.9156    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150   -1.0004   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -1.4911   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.0115   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.3200   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -1.2730   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -2.5415   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    0.8656   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    0.5218   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.0958   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.8636   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    2.3873    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    0.9588    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -0.8883    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -1.6250    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -1.9083    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -0.2909    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -2.4667   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -3.3256   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.3402   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    3.1386   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366    2.8653   -1.2631 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 29  6  1  0
 27  8  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
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 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

  Mrv1652308201919332D          

 34 37  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 15  1  0  0  0  0
 32  9  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257723

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(O)=C2CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)

> <INCHI_KEY>
MZJSKSYVZZIYPF-UHFFFAOYSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.422

> <EXACT_MASS>
480.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.09996909339083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.006792484000000126

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.384029264271014

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.843922042199331

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2924113758207856

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
110.4938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257723
     RDKit          3D
(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.3708   -0.4917    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    0.6463   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313    0.8447   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -0.1147   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.0337   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.9726   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -0.4380   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.5548    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.2874    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   -0.3997    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.1597    1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.2288    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -0.7203    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -0.5908   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.1425   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -1.1388   -2.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -1.6962   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    0.7700   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    0.9039   -1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    1.9025   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    3.0245    0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    1.5611    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    1.5248    2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -0.7846    2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.0569    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -1.4384    3.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.9438    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -1.2281    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -1.9755   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.9114   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    1.2360   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    2.2206   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377    1.9996   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4243    2.9813   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7351   -1.2641   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2543   -0.2100    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5840   -0.9156    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150   -1.0004   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -1.4911   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.0115   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.3200   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -1.2730   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -2.5415   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    0.8656   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    0.5218   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.0958   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.8636   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    2.3873    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    0.9588    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -0.8883    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -1.6250    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -1.9083    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -0.2909    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -2.4667   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -3.3256   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.3402   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    3.1386   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366    2.8653   -1.2631 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 29  6  1  0
 27  8  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2   11                                                       
CONECT    4    8   15                                                       
CONECT    5    9   12                                                       
CONECT    6    9   14                                                       
CONECT    7   10   13                                                       
CONECT    8    2    4   19                                                  
CONECT    9    5    6   32                                                  
CONECT   10    7   12   14                                                  
CONECT   11    3   15   23                                                  
CONECT   12    5   10   24                                                  
CONECT   13    7   19   25                                                  
CONECT   14    6   10   33                                                  
CONECT   15    4   11   31                                                  
CONECT   16   17   18   26                                                  
CONECT   17   16   20   27                                                  
CONECT   18   16   22   28                                                  
CONECT   19    8   13   33                                                  
CONECT   20   17   21   34                                                  
CONECT   21   20   29   30                                                  
CONECT   22   18   32   34                                                  
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31    1   15                                                       
CONECT   32    9   22                                                       
CONECT   33   14   19                                                       
CONECT   34   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0257723
HETATM    1  C1  UNL     1      -7.371  -0.492   0.413  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.980   0.646  -0.296  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.731   0.845  -0.860  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.730  -0.115  -0.757  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.492   0.034  -1.292  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.450  -0.973  -1.172  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.170  -0.438  -0.939  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.495  -0.555   0.251  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.882  -0.287   0.329  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.563  -0.400   1.514  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.895  -0.160   1.676  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.848   0.229   0.756  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.869  -0.720   0.778  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.633  -0.591  -0.352  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.937  -1.142  -1.525  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.431  -1.139  -2.687  1.00  0.00           O  
HETATM   17  O6  UNL     1       3.679  -1.696  -1.365  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.223   0.770  -0.578  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.471   0.904  -1.955  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.327   1.902  -0.170  1.00  0.00           C  
HETATM   21  O8  UNL     1       6.124   3.025   0.051  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.493   1.561   1.054  1.00  0.00           C  
HETATM   23  O9  UNL     1       5.306   1.525   2.172  1.00  0.00           O  
HETATM   24  C15 UNL     1       0.831  -0.785   2.611  1.00  0.00           C  
HETATM   25  C16 UNL     1      -0.536  -1.057   2.567  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.209  -1.438   3.715  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.213  -0.944   1.379  1.00  0.00           C  
HETATM   28  C18 UNL     1      -2.686  -1.228   1.233  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.804  -1.976  -0.106  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.734  -2.911  -0.117  1.00  0.00           O  
HETATM   31  C20 UNL     1      -3.249   1.236  -1.978  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.200   2.221  -2.112  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.438   2.000  -1.541  1.00  0.00           C  
HETATM   34  O12 UNL     1      -6.424   2.981  -1.660  1.00  0.00           O  
HETATM   35  H1  UNL     1      -7.735  -1.264  -0.312  1.00  0.00           H  
HETATM   36  H2  UNL     1      -8.254  -0.210   1.056  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.584  -0.916   1.071  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.015  -1.000  -0.218  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.354  -1.491  -2.182  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.399   0.012  -0.570  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.382   0.320  -0.238  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.525  -1.273  -0.190  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.541  -2.541  -0.825  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.222   0.866  -0.082  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.370   0.522  -2.204  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.609   2.096  -1.006  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.720   3.864  -0.268  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.771   2.387   1.181  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.096   0.959   2.026  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.322  -0.888   3.573  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.187  -1.625   3.690  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.076  -1.908   1.983  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.259  -0.291   1.192  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.750  -2.467  -0.260  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.770  -3.326  -1.018  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.266   1.340  -2.396  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.968   3.139  -2.653  1.00  0.00           H  
HETATM   58  H24 UNL     1      -7.337   2.865  -1.263  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7   29   39
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   40
CONECT   10   11   24   24
CONECT   11   12
CONECT   12   13   22   41
CONECT   13   14
CONECT   14   15   18   42
CONECT   15   16   16   17
CONECT   17   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   26   27   27
CONECT   26   51
CONECT   27   28
CONECT   28   29   52   53
CONECT   29   30   54
CONECT   30   55
CONECT   31   32   56
CONECT   32   33   33   57
CONECT   33   34
CONECT   34   58
END

HMDB0257723
     RDKit          3D
(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.3708   -0.4917    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    0.6463   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313    0.8447   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -0.1147   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.0337   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.9726   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -0.4380   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.5548    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.2874    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   -0.3997    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.1597    1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.2288    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -0.7203    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -0.5908   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.1425   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -1.1388   -2.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -1.6962   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    0.7700   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    0.9039   -1.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    1.9025   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    3.0245    0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    1.5611    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    1.5248    2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -0.7846    2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.0569    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -1.4384    3.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.9438    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -1.2281    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -1.9755   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.9114   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    1.2360   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    2.2206   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377    1.9996   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4243    2.9813   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7351   -1.2641   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2543   -0.2100    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5840   -0.9156    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150   -1.0004   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -1.4911   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.0115   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.3200   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -1.2730   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -2.5415   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    0.8656   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    0.5218   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    2.0958   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    3.8636   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    2.3873    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    0.9588    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -0.8883    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -1.6250    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -1.9083    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -0.2909    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -2.4667   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -3.3256   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.3402   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    3.1386   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366    2.8653   -1.2631 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 29  6  1  0
 27  8  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₂₄O₁₂

Average Molecular Weight

480.422

Monoisotopic Molecular Weight

480.126776213

IUPAC Name

6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(O)=C2CC1O

InChI Identifier

InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)

InChI Key

MZJSKSYVZZIYPF-UHFFFAOYSA-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
Catechin
3p-methoxyflavonoid-skeleton
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Fatty acyl
Hydroxy acid
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0127766)

Plant

Plant (HMDB: HMDB0127766)

Process

Not Available

Role

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	0.27	ALOGPS
logP	-0.0068	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.49 m³·mol⁻¹	ChemAxon
Polarizability	46.1 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	204.034	30932474
DeepCCS	[M-H]-	201.638	30932474
DeepCCS	[M-2H]-	234.588	30932474
DeepCCS	[M+Na]+	209.99	30932474
AllCCS	[M+H]+	210.7	32859911
AllCCS	[M+H-H2O]+	208.6	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	COC1=C(O)C=CC(=C1)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(O)=C2CC1O	5427.6	Standard polar	33892256
(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	COC1=C(O)C=CC(=C1)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(O)=C2CC1O	4286.0	Standard non polar	33892256
(2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	COC1=C(O)C=CC(=C1)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(O)=C2CC1O	4470.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4211129000-bd9c4db314a9c0963f7a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-9208500000-f5f41649d075569db92e	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	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 - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0bu9-0366900000-77914a82faf07ed8d187	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-052r-0974100000-79314cb0f412b503e235	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-00di-0910000000-273e45aba39094771bee	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fbi-1213900000-db478eb381df9f30ea48	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0uy0-2948700000-184343518b3023bb2c6e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0udi-4954000000-843d3583420e86354def	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-08g0-0012900000-1b8b232f50f75841ab19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0a4i-0549200000-b8d0bca79800a19335e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0k9i-2938200000-a9fd375794afa2e0bc0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-004i-0002900000-fc321eb89bb7377fa01b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0udr-4967300000-de6f3a14d880b0d0b92c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0ug0-4596400000-1c73e8c339dcf8d44f25	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB086627

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

75032637

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0257723)

MOL for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0257723 ((2S,3S,4S,5R)-6-[[3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra