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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:45:24 UTC

Update Date

2021-09-26 23:14:15 UTC

HMDB ID

HMDB0257717

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

Description

(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2h-chromen-2-yl)phenoxy]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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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

  Mrv1652308201919102D          

 33 36  0  0  0  0            999 V2000
    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
    7.1447    0.8250    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
    7.1447    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
    5.7158    0.8250    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
    6.4302   -0.4125    0.0000 C   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
    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0257717
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2...
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.7926    1.3985    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    1.2279    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    2.1212   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    0.0960    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.0038    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.4985    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.3219    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    0.2888   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.2773   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.8531   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    0.8031   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.4704   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001   -0.6557    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -1.9273    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -2.1330    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247   -3.3834    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456   -1.0737    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038    0.1881    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381    1.2804    1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    0.3882    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.7473    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.8730    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.8919    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    1.4779   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.5063   -2.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.9153   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.9869   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.9962    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -2.4309    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -1.9962   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -1.4953   -1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -1.1719    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -0.8094    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    3.0218    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.3231    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.0763   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.2224    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818    1.0350   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -2.7421   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874   -3.6441    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152   -1.2143    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    2.1886    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    2.1239    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479    2.4184    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.8663   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    2.7751    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.9420   -3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    2.0050   -3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    1.4507   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -2.5685   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -2.3777    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -3.0381   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -2.2203   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112   -1.8055    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531   -1.1939   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  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  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 26  8  1  0
 22 11  1  0
 20 13  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

  Mrv1652308201919102D          

 33 36  0  0  0  0            999 V2000
    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
    7.1447    0.8250    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
    7.1447    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
    5.7158    0.8250    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
    6.4302   -0.4125    0.0000 C   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
    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
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257717

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)

> <INCHI_KEY>
BUONZQIZWIITTB-UHFFFAOYSA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.395

> <EXACT_MASS>
466.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79069354052906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.15268653999999993

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.26241340913678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0064421603129543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976180033

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
106.0115

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257717
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2...
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.7926    1.3985    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    1.2279    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    2.1212   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    0.0960    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.0038    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.4985    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.3219    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    0.2888   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.2773   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.8531   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    0.8031   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.4704   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001   -0.6557    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -1.9273    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -2.1330    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247   -3.3834    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456   -1.0737    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038    0.1881    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381    1.2804    1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    0.3882    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.7473    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.8730    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.8919    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    1.4779   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.5063   -2.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.9153   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.9869   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.9962    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -2.4309    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -1.9962   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -1.4953   -1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -1.1719    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -0.8094    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    3.0218    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.3231    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.0763   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.2224    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818    1.0350   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -2.7421   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874   -3.6441    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152   -1.2143    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    2.1886    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    2.1239    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479    2.4184    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.8663   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    2.7751    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.9420   -3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    2.0050   -3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    1.4507   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -2.5685   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -2.3777    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -3.0381   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -2.2203   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112   -1.8055    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531   -1.1939   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  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  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 26  8  1  0
 22 11  1  0
 20 13  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  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       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+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      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1   10                                                       
CONECT    3    7   14                                                       
CONECT    4    8   11                                                       
CONECT    5    8   13                                                       
CONECT    6    9   12                                                       
CONECT    7    1    3   18                                                  
CONECT    8    4    5   22                                                  
CONECT    9    6   11   13                                                  
CONECT   10    2   14   23                                                  
CONECT   11    4    9   24                                                  
CONECT   12    6   18   25                                                  
CONECT   13    5    9   31                                                  
CONECT   14    3   10   32                                                  
CONECT   15   16   17   26                                                  
CONECT   16   15   19   27                                                  
CONECT   17   15   21   28                                                  
CONECT   18    7   12   31                                                  
CONECT   19   16   20   33                                                  
CONECT   20   19   29   30                                                  
CONECT   21   17   32   33                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   20                                                            
CONECT   30   20                                                            
CONECT   31   13   18                                                       
CONECT   32   14   21                                                       
CONECT   33   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0257717
HETATM    1  O1  UNL     1       6.793   1.399   0.271  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.553   1.228   0.375  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.737   2.121  -0.299  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.071   0.096   1.202  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.706  -0.004   1.251  1.00  0.00           O  
HETATM    6  C3  UNL     1       3.148  -0.499   0.057  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.820  -0.322   0.021  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.971   0.289  -0.845  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.416   0.277  -0.549  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.367   0.853  -1.336  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.804   0.803  -0.965  1.00  0.00           C  
HETATM   12  O5  UNL     1      -3.202  -0.470  -0.538  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.400  -0.656   0.097  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.989  -1.927   0.179  1.00  0.00           C  
HETATM   15  C10 UNL     1      -6.187  -2.133   0.810  1.00  0.00           C  
HETATM   16  O6  UNL     1      -6.725  -3.383   0.868  1.00  0.00           O  
HETATM   17  C11 UNL     1      -6.846  -1.074   1.385  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.304   0.188   1.327  1.00  0.00           C  
HETATM   19  O7  UNL     1      -6.938   1.280   1.894  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.071   0.388   0.675  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.499   1.747   0.620  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.148   1.873   0.043  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.174   1.892   1.042  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.910   1.478  -2.486  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.429   1.506  -2.801  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.387   0.915  -1.990  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.741   0.987  -2.381  1.00  0.00           O  
HETATM   28  C19 UNL     1       3.558  -1.996   0.080  1.00  0.00           C  
HETATM   29  O10 UNL     1       3.266  -2.431   1.374  1.00  0.00           O  
HETATM   30  C20 UNL     1       5.041  -1.996  -0.189  1.00  0.00           C  
HETATM   31  O11 UNL     1       5.221  -1.495  -1.483  1.00  0.00           O  
HETATM   32  C21 UNL     1       5.772  -1.172   0.805  1.00  0.00           C  
HETATM   33  O12 UNL     1       7.009  -0.809   0.246  1.00  0.00           O  
HETATM   34  H1  UNL     1       4.498   3.022   0.081  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.408   0.323   2.253  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.711  -0.076  -0.762  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.736  -0.222   0.362  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.382   1.035  -1.894  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.429  -2.742  -0.293  1.00  0.00           H  
HETATM   40  H7  UNL     1      -7.587  -3.644   1.300  1.00  0.00           H  
HETATM   41  H8  UNL     1      -7.815  -1.214   1.900  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.512   2.189   1.830  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.489   2.124   1.685  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.248   2.418   0.122  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.075   2.866  -0.473  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.758   2.775   1.158  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.667   1.942  -3.122  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.770   2.005  -3.714  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.000   1.451  -3.219  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.985  -2.568  -0.647  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.281  -2.378   1.468  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.422  -3.038  -0.165  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.217  -2.220  -2.141  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.011  -1.806   1.691  1.00  0.00           H  
HETATM   55  H22 UNL     1       7.153  -1.194  -0.642  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   34
CONECT    4    5   32   35
CONECT    5    6
CONECT    6    7   28   36
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   37
CONECT   10   11   24   24
CONECT   11   12   22   38
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   39
CONECT   15   16   17   17
CONECT   16   40
CONECT   17   18   41
CONECT   18   19   20   20
CONECT   19   42
CONECT   20   21
CONECT   21   22   43   44
CONECT   22   23   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   55
END

HMDB0257717
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2...
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.7926    1.3985    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    1.2279    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369    2.1212   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    0.0960    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.0038    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.4985    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.3219    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    0.2888   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.2773   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.8531   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    0.8031   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.4704   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001   -0.6557    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -1.9273    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -2.1330    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247   -3.3834    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456   -1.0737    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038    0.1881    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381    1.2804    1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    0.3882    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.7473    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.8730    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.8919    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    1.4779   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.5063   -2.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.9153   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.9869   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.9962    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -2.4309    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -1.9962   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -1.4953   -1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -1.1719    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -0.8094    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    3.0218    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.3231    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.0763   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.2224    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818    1.0350   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -2.7421   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874   -3.6441    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152   -1.2143    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    2.1886    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    2.1239    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479    2.4184    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.8663   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    2.7751    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.9420   -3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    2.0050   -3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    1.4507   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -2.5685   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -2.3777    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -3.0381   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -2.2203   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112   -1.8055    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531   -1.1939   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  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  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  4  1  0
 26  8  1  0
 22 11  1  0
 20 13  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₂₁H₂₂O₁₂

Average Molecular Weight

466.395

Monoisotopic Molecular Weight

466.111126148

IUPAC Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)

InChI Key

BUONZQIZWIITTB-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-3p-o-glucuronide
Catechin
Hydroxyflavonoid
Flavan-3-ol
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Pyran
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Acetal
Polyol
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	0.08	ALOGPS
logP	-0.15	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	43.79 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]+	201.277	30932474
DeepCCS	[M-H]-	198.882	30932474
DeepCCS	[M-2H]-	231.766	30932474
DeepCCS	[M+Na]+	207.252	30932474
AllCCS	[M+H]+	206.5	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.7	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1	5556.0	Standard polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1	4301.0	Standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1	4571.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,5TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4007.9	Semi standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,5TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	3792.8	Standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,5TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4905.6	Standard polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,6TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	3971.9	Semi standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,6TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	3769.2	Standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,6TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4664.1	Standard polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4897.3	Semi standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4509.3	Standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5601.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid GC-MS (3 TMS) - 70eV, Positive	splash10-014i-7200029000-8ed5a427129980dfbe90	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-9108500000-11fc73b483920ad69445	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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 - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-00rg-0690800000-912c5af678d44ca2d19a	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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-007c-0970100000-efa5cea58bf7b7d7b3c3	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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-00di-0910000000-e4d2f7e26b6b69404324	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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-014r-1340900000-f16fa20f169f9fd80f39	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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-000i-2891400000-d53ae30092c98483fff9	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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-002r-2940000000-26a8a4c405d71db7cdcf	2019-02-23	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

FDB086589

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

78055814

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-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid (HMDB0257717)

MOL for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D MOL for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D SDF for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D-SDF for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

PDB for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D PDB for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

SMILES for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

INCHI for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

Structure for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D Structure for HMDB0257717 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra