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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:45:53 UTC

Update Date

2021-09-26 23:14:16 UTC

HMDB ID

HMDB0257724

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid

Description

(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s,4s,5r)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-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)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-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

  Mrv1652308201922472D          

 32 35  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  2  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0257724
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-di...
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.1739    1.2249   -1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.5254   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.0151   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -0.1158   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    0.2875   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    1.6167   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.9751   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    1.0345   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    1.4106   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -0.3026   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.6689   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -1.1989   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.6194    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -2.8587    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -3.2160    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -4.4656    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -2.3237    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -1.0812    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.1419   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.2634   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.2285   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    0.6527   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    0.4291   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -0.4358   -3.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    1.2312   -3.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887    0.2856   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7722    0.9556   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    0.7584    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -0.0310    1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    0.7122    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.9829    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -0.7641   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    1.8714   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    1.3235    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.4935   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    2.4195   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    3.0182   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.4953    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -1.0348   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -1.7290   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -3.5075    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -4.6041    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -2.6422    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -1.2657    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.7114   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263    2.2231   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067   -0.8204   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026    0.9027    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301    1.7960    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356    0.5231    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.4811    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    1.9500   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 32  2  1  0
 11  5  1  0
 32 13  1  0
 30 20  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

  Mrv1652308201922472D          

 32 35  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  2  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257724

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)

> <INCHI_KEY>
ZTQGTBHHQGGBSV-UHFFFAOYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.99320985112287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.23731449500000085

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.802525633408969

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.769260548371402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270605768414

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
103.30159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257724
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-di...
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.1739    1.2249   -1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.5254   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.0151   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -0.1158   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    0.2875   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    1.6167   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.9751   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    1.0345   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    1.4106   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -0.3026   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.6689   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -1.1989   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.6194    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -2.8587    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -3.2160    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -4.4656    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -2.3237    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -1.0812    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.1419   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.2634   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.2285   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    0.6527   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    0.4291   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -0.4358   -3.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    1.2312   -3.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887    0.2856   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7722    0.9556   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    0.7584    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -0.0310    1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    0.7122    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.9829    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -0.7641   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    1.8714   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    1.3235    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.4935   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    2.4195   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    3.0182   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.4953    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -1.0348   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -1.7290   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -3.5075    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -4.6041    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -2.6422    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -1.2657    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.7114   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263    2.2231   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067   -0.8204   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026    0.9027    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301    1.7960    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356    0.5231    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.4811    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    1.9500   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 32  2  1  0
 11  5  1  0
 32 13  1  0
 30 20  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   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       5.335   1.540   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   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   13                                                       
CONECT    6   10   14                                                       
CONECT    7   11   12                                                       
CONECT    8    1    2   12                                                  
CONECT    9    3    4   22                                                  
CONECT   10    5    6   23                                                  
CONECT   11    7   15   24                                                  
CONECT   12    7    8   30                                                  
CONECT   13    5   15   30                                                  
CONECT   14    6   15   31                                                  
CONECT   15   11   13   14                                                  
CONECT   16   17   18   25                                                  
CONECT   17   16   19   26                                                  
CONECT   18   16   21   27                                                  
CONECT   19   17   20   32                                                  
CONECT   20   19   28   29                                                  
CONECT   21   18   31   32                                                  
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   20                                                            
CONECT   29   20                                                            
CONECT   30   12   13                                                       
CONECT   31   14   21                                                       
CONECT   32   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0257724
HETATM    1  O1  UNL     1       0.174   1.225  -1.256  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.077   0.525  -0.706  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.498   1.015  -0.615  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.408  -0.116  -0.961  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.815   0.287  -0.742  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.165   1.617  -0.634  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.494   1.975  -0.427  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.472   1.034  -0.326  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.795   1.411  -0.118  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.111  -0.303  -0.435  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.784  -0.669  -0.642  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.100  -1.199  -0.092  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.795  -1.619   0.152  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.512  -2.859   0.683  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.207  -3.216   0.900  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.072  -4.466   1.436  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.826  -2.324   0.582  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.585  -1.081   0.051  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.518  -0.142  -0.292  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.907  -0.263  -0.170  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.516  -0.229  -1.405  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.552   0.653  -1.547  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.219   0.429  -2.855  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.869  -0.436  -3.682  1.00  0.00           O  
HETATM   25  O8  UNL     1      -6.307   1.231  -3.192  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.589   0.286  -0.475  1.00  0.00           C  
HETATM   27  O9  UNL     1      -6.772   0.956  -0.668  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.975   0.758   0.831  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.510  -0.031   1.836  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.490   0.712   0.821  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.003   1.983   0.528  1.00  0.00           O  
HETATM   32  C21 UNL     1       0.761  -0.764  -0.151  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.569   1.871  -1.315  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.719   1.324   0.427  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.296  -0.493  -1.988  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.437   2.420  -0.705  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.747   3.018  -0.346  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.098   1.495   0.864  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.881  -1.035  -0.355  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.584  -1.729  -0.717  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.340  -3.508   0.911  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.135  -4.604   2.422  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.822  -2.642   0.767  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.124  -1.266   0.251  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.302   1.711  -1.387  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.226   2.223  -3.359  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.707  -0.820  -0.492  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.303   0.903   0.166  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.330   1.796   1.002  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.836   0.523   2.584  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.150   0.481   1.853  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.193   1.950  -0.060  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5   12   35
CONECT    5    6    6   11
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   11   39
CONECT   11   40
CONECT   12   13
CONECT   13   14   14   32
CONECT   14   15   41
CONECT   15   16   17   17
CONECT   16   42
CONECT   17   18   43
CONECT   18   19   32   32
CONECT   19   20
CONECT   20   21   30   44
CONECT   21   22
CONECT   22   23   26   45
CONECT   23   24   24   25
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   30   49
CONECT   29   50
CONECT   30   31   51
CONECT   31   52
END

HMDB0257724
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-di...
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.1739    1.2249   -1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.5254   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.0151   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -0.1158   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    0.2875   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    1.6167   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.9751   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    1.0345   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    1.4106   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -0.3026   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.6689   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -1.1989   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.6194    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -2.8587    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -3.2160    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -4.4656    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -2.3237    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -1.0812    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.1419   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.2634   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.2285   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    0.6527   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    0.4291   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -0.4358   -3.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    1.2312   -3.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887    0.2856   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7722    0.9556   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    0.7584    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -0.0310    1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    0.7122    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.9829    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -0.7641   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    1.8714   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    1.3235    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.4935   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    2.4195   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    3.0182   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.4953    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -1.0348   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -1.7290   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -3.5075    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -4.6041    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -2.6422    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -1.2657    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.7114   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263    2.2231   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067   -0.8204   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026    0.9027    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301    1.7960    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356    0.5231    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.4811    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    1.9500   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 32  2  1  0
 11  5  1  0
 32 13  1  0
 30 20  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.38

Monoisotopic Molecular Weight

448.100561464

IUPAC Name

3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)

InChI Key

ZTQGTBHHQGGBSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-5-o-glucuronide
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Pyran
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Hydroxy acid
Oxane
Secondary alcohol
Ketone
Ether
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	0.57	ALOGPS
logP	0.24	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.3 m³·mol⁻¹	ChemAxon
Polarizability	42.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.761	30932474
DeepCCS	[M-H]-	194.366	30932474
DeepCCS	[M-2H]-	227.549	30932474
DeepCCS	[M+Na]+	202.727	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	200.8	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.9	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	199.6	32859911
AllCCS	[M+HCOO]-	200.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid	OC1C(O)C(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)OC(C1O)C(O)=O	5124.9	Standard polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid	OC1C(O)C(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)OC(C1O)C(O)=O	4070.0	Standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid	OC1C(O)C(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)OC(C1O)C(O)=O	4455.2	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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-3352349000-73827a1cf6cda43e8171	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu0-9115300000-6372bbd20221bf525fee	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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 - 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-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)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-00e9-0290800000-3da4a859883de613b687	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-05fr-0590000000-0d9e02bb1f3a8f163b4e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-014i-1920000000-a0d676bb1ba02a7a3dc5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fdk-1150900000-027d3f65b286af3eb6f5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-00di-2291200000-c647c7d9e0919e700f80	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-00di-4490000000-b55c3af012edb5a050a5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0002-0000900000-e34b057bc120eef7d6a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-002b-0017900000-d00acc7bc3db17c43e86	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-014i-0931000000-14f283407bb4fbaa568b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-002b-0409600000-749b0c80d9885e947497	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-004i-0309000000-e57208434d415f95ba70	2021-09-24	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

FDB086938

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

131834446

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)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid (HMDB0257724)

MOL for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

3D MOL for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

3D SDF for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

3D-SDF for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

PDB for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

3D PDB for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

SMILES for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

INCHI for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

Structure for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

3D Structure for HMDB0257724 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra