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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:40:40 UTC

Update Date

2021-09-26 23:14:08 UTC

HMDB ID

HMDB0257648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-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-methoxy-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-methoxy-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-methoxy-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-methoxy-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

  Mrv1652308201920112D          

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

HMDB0257648
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2...
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2816   -1.9211   -3.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.1985   -2.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.8643   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.2826   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.9971   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.2839   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.0807    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -0.9932    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -0.6519    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814   -1.6036    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688   -1.3030    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743   -2.2808    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628    0.0138    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767    1.0171    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    2.3093    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    0.6734    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    1.7879    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    1.1425   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    0.5862   -1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    0.1161    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -0.1530   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2803    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.2253    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -0.5168    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -0.9529    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -1.4587    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -1.4598    3.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018   -1.9756    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    0.1809    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.1559   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    1.4722    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    2.5860    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    1.5859    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    1.8799   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -2.0963   -3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.2817   -4.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.8367   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -1.8473   -3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.3001   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    0.4040    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -2.6578    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1975   -2.5133    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689    0.2757    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973    3.0850    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    2.1922    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    2.5770   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.8947   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    0.8081   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.6863    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.3162   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -1.7900    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517   -1.6946    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647    0.1253    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    1.0013   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    1.3942    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    2.4941    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    2.3651    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    2.8345   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 18  7  1  0
 16  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 25 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END

  Mrv1652308201920112D          

 34 37  0  0  0  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158   -2.4750    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
    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
    6.4302   -2.8875    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
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 32 19  1  0  0  0  0
 33 15  1  0  0  0  0
 33 22  1  0  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257648

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O

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

> <INCHI_KEY>
PSOMCIRLFFROES-UHFFFAOYSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.422

> <EXACT_MASS>
480.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8872439898509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.006792484000000126

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.431828258715061

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.083256266229085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.291121811724601

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
110.4938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257648
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2...
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2816   -1.9211   -3.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.1985   -2.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.8643   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.2826   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.9971   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.2839   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.0807    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -0.9932    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -0.6519    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814   -1.6036    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688   -1.3030    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743   -2.2808    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628    0.0138    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767    1.0171    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    2.3093    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    0.6734    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    1.7879    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    1.1425   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    0.5862   -1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    0.1161    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -0.1530   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2803    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.2253    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -0.5168    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -0.9529    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -1.4587    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -1.4598    3.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018   -1.9756    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    0.1809    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.1559   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    1.4722    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    2.5860    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    1.5859    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    1.8799   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -2.0963   -3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.2817   -4.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.8367   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -1.8473   -3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.3001   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    0.4040    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -2.6578    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1975   -2.5133    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689    0.2757    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973    3.0850    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    2.1922    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    2.5770   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.8947   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    0.8081   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.6863    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.3162   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -1.7900    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517   -1.6946    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647    0.1253    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    1.0013   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    1.3942    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    2.4941    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    2.3651    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    2.8345   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 18  7  1  0
 16  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 25 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END

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

COMPND    HMDB0257648
HETATM    1  C1  UNL     1       2.282  -1.921  -3.267  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.157  -1.198  -2.078  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.942  -0.864  -1.498  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.229  -1.283  -2.153  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.478  -0.997  -1.652  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.561  -0.284  -0.481  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.853   0.081   0.149  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.770  -0.993   0.172  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.065  -0.652   0.543  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.981  -1.604   0.927  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.269  -1.303   1.299  1.00  0.00           C  
HETATM   12  O3  UNL     1      -8.174  -2.281   1.682  1.00  0.00           O  
HETATM   13  C10 UNL     1      -7.663   0.014   1.289  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.777   1.017   0.909  1.00  0.00           C  
HETATM   15  O4  UNL     1      -7.266   2.309   0.932  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.493   0.673   0.542  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.584   1.788   0.141  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.493   1.142  -0.719  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.110   0.586  -1.826  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.414   0.116   0.145  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.882  -0.153  -0.331  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.972   0.280   0.351  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.312   0.225   0.225  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.836  -0.517   1.299  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.133  -0.953   1.016  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.695  -1.459   2.295  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.055  -1.460   3.382  1.00  0.00           O  
HETATM   28  O9  UNL     1       7.002  -1.976   2.360  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.984   0.181   0.541  1.00  0.00           C  
HETATM   30  O10 UNL     1       6.204   0.156  -0.833  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.286   1.472   0.926  1.00  0.00           C  
HETATM   32  O11 UNL     1       6.101   2.586   0.701  1.00  0.00           O  
HETATM   33  C22 UNL     1       3.998   1.586   0.152  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.320   1.880  -1.169  1.00  0.00           O  
HETATM   35  H1  UNL     1       3.358  -2.096  -3.460  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.866  -1.282  -4.101  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.682  -2.837  -3.270  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.126  -1.847  -3.082  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.394  -1.300  -2.125  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.695   0.404   1.185  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.704  -2.658   0.947  1.00  0.00           H  
HETATM   42  H8  UNL     1      -8.197  -2.513   2.686  1.00  0.00           H  
HETATM   43  H9  UNL     1      -8.669   0.276   1.578  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.697   3.085   0.679  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.066   2.192   1.040  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.104   2.577  -0.443  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.766   1.895  -1.069  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.689   0.808  -2.677  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.458   0.686   1.081  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.635  -0.316  -0.680  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.138  -1.790   0.280  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.652  -1.695   1.643  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.965   0.125   1.029  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.718   1.001  -1.038  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.053   1.394   2.012  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.912   2.494   1.264  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.324   2.365   0.564  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.281   2.834  -1.384  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   20
CONECT    7    8   18   40
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   41
CONECT   11   12   13   13
CONECT   12   42
CONECT   13   14   43
CONECT   14   15   16   16
CONECT   15   44
CONECT   16   17
CONECT   17   18   45   46
CONECT   18   19   47
CONECT   19   48
CONECT   20   21   21   49
CONECT   21   22
CONECT   22   23
CONECT   23   24   33   50
CONECT   24   25
CONECT   25   26   29   51
CONECT   26   27   27   28
CONECT   28   52
CONECT   29   30   31   53
CONECT   30   54
CONECT   31   32   33   55
CONECT   32   56
CONECT   33   34   57
CONECT   34   58
END

HMDB0257648
     RDKit          3D
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2...
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2816   -1.9211   -3.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.1985   -2.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.8643   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.2826   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.9971   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.2839   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.0807    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -0.9932    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -0.6519    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814   -1.6036    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688   -1.3030    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743   -2.2808    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628    0.0138    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767    1.0171    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    2.3093    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    0.6734    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840    1.7879    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    1.1425   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    0.5862   -1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    0.1161    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -0.1530   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2803    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.2253    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -0.5168    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -0.9529    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -1.4587    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546   -1.4598    3.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018   -1.9756    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    0.1809    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.1559   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    1.4722    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    2.5860    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    1.5859    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    1.8799   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -2.0963   -3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.2817   -4.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.8367   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -1.8473   -3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.3001   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    0.4040    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -2.6578    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1975   -2.5133    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689    0.2757    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973    3.0850    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    2.1922    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    2.5770   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.8947   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    0.8081   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.6863    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.3162   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -1.7900    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6517   -1.6946    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647    0.1253    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    1.0013   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    1.3942    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    2.4941    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    2.3651    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    2.8345   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 18  7  1  0
 16  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 25 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₂H₂₄O₁₂

Average Molecular Weight

480.422

Monoisotopic Molecular Weight

480.126776213

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0127828)

Plant

Plant (HMDB: HMDB0127828)

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	0.25	ALOGPS
logP	-0.0068	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.49 m³·mol⁻¹	ChemAxon
Polarizability	45.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.28	30932474
DeepCCS	[M-H]-	197.884	30932474
DeepCCS	[M-2H]-	230.768	30932474
DeepCCS	[M+Na]+	206.193	30932474
AllCCS	[M+H]+	210.6	32859911
AllCCS	[M+H-H2O]+	208.5	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	213.1	32859911
AllCCS	[M-H]-	206.6	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	208.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O	5422.7	Standard polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O	4252.1	Standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O	4582.1	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-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,3TBDMS,isomer #28	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4832.6	Semi standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,3TBDMS,isomer #28	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4458.0	Standard non polar	33892256
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid,3TBDMS,isomer #28	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5526.0	Standard 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-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid GC-MS (3 TMS) - 70eV, Positive	splash10-001i-6310109000-72165d1599ae6f6fa607	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-8109500000-5c92969c06fe5a18c959	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid GC-MS (TBDMS_3_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid GC-MS ("3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid,3TBDMS,#28" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-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 - 3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid GC-MS (TMS_2_12) - 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-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-06ri-0635900000-f1d0c57557632f7db892	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-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-000i-0933000000-41f84bbb04ce27e9846a	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-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-00dr-0910000000-4b24fc85129a2b0c88eb	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-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fbi-1313900000-2c005f4d57b7f410e65d	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-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0f79-3958700000-a5f51ea4fd892102ed86	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-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0fbi-2933000000-5cfda598edc8535bb13b	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-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-004i-0000900000-80dfbdf47b2f195924a2	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-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0w4r-3456900000-68c6999099b4a3a56cb7	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-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0udr-5459300000-6dbecc969b50fe65b9aa	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-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-08g0-0112900000-2bac9c3668a01058d583	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0a4i-0519500000-802e1ecf39c6995a5538	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0m1r-2915200000-f1ce28978482499a20c0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086688

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

78054226

PDB ID

Not Available

ChEBI ID

187384

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-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid (HMDB0257648)

MOL for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D MOL for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D SDF for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D-SDF for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

PDB for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D PDB for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

SMILES for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

INCHI for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

Structure for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D Structure for HMDB0257648 ((2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-methoxy-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