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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:24:50 UTC

Update Date

2021-09-26 23:05:08 UTC

HMDB ID

HMDB0252500

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

Description

1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2,4-dihydroxyphenyl)-3-[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 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

  Mrv1533004231521402D          

 30 32  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 O   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0252500
     RDKit          3D
1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymet...
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.5064   -1.0239   -2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.5161   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.2818   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.1617    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.2604    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.7571    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    0.8485    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.4588    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    0.5875    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.2352    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -0.6351    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -1.1001    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959   -1.0726    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -1.5523    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.4226   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -0.6867   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    1.0649   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    1.4545   -1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.4705    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    1.8476    1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -0.0278   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.1141   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701   -0.3623   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.7507   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -0.6500   -2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250   -0.1521   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -0.0541   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    0.2337    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    0.1310   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    0.5403    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -0.5950   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.5037    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    1.0803    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    1.2353    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.1666   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -2.1874    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498   -1.7320    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -0.0418    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540   -1.6882    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821   -0.8976   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -0.3563   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216    1.5621   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1577   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    2.3127    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687    2.5701    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -0.3517   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.5148   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   -1.1365   -3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -0.9609   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5551    0.3048    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    0.6354    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.9025    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 22  5  1  0
 29 23  1  0
 19 10  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
M  END

  Mrv1533004231521402D          

 30 32  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 O   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252500

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2

> <INCHI_KEY>
YNWXJFQOCHMPCK-UHFFFAOYSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19897771454815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.361561250666667

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.749587052338391

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.116176143173165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
104.96410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252500
     RDKit          3D
1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymet...
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.5064   -1.0239   -2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.5161   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.2818   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.1617    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.2604    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.7571    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    0.8485    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.4588    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    0.5875    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.2352    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -0.6351    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -1.1001    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959   -1.0726    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -1.5523    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.4226   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -0.6867   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    1.0649   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    1.4545   -1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.4705    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    1.8476    1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -0.0278   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.1141   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701   -0.3623   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.7507   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -0.6500   -2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250   -0.1521   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -0.0541   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    0.2337    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    0.1310   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    0.5403    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -0.5950   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.5037    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    1.0803    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    1.2353    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.1666   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -2.1874    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498   -1.7320    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -0.0418    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540   -1.6882    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821   -0.8976   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -0.3563   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216    1.5621   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1577   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    2.3127    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687    2.5701    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -0.3517   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.5148   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   -1.1365   -3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -0.9609   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5551    0.3048    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    0.6354    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.9025    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 22  5  1  0
 29 23  1  0
 19 10  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   10   24                                                       
CONECT   24   23    7                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0252500
HETATM    1  O1  UNL     1       4.506  -1.024  -2.759  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.692  -0.516  -1.531  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.472  -0.282  -0.894  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.980   0.162   0.214  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.545   0.260   0.532  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.142   0.757   1.765  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.194   0.848   2.060  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.206   0.459   1.164  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.530   0.587   1.549  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.588   0.235   0.747  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.434  -0.635   1.447  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.479  -1.100   0.667  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.796  -1.073   1.390  1.00  0.00           C  
HETATM   14  O4  UNL     1      -7.807  -1.552   0.563  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.602  -0.423  -0.652  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.865  -0.687  -1.178  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.434   1.065  -0.609  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.862   1.455  -1.829  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.473   1.470   0.480  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.092   1.848   1.652  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.798  -0.028  -0.045  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.583  -0.114  -0.329  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.070  -0.362  -1.230  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.998  -0.751  -2.227  1.00  0.00           C  
HETATM   25  C18 UNL     1       8.349  -0.650  -2.055  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.825  -0.152  -0.866  1.00  0.00           C  
HETATM   27  O8  UNL     1      10.193  -0.054  -0.701  1.00  0.00           O  
HETATM   28  C20 UNL     1       7.953   0.234   0.122  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.567   0.131  -0.054  1.00  0.00           C  
HETATM   30  O9  UNL     1       5.767   0.540   0.987  1.00  0.00           O  
HETATM   31  H1  UNL     1       2.583  -0.595  -1.610  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.599   0.504   1.015  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.890   1.080   2.513  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.531   1.235   3.022  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.353  -0.167  -0.245  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.254  -2.187   0.463  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.750  -1.732   2.291  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.089  -0.042   1.678  1.00  0.00           H  
HETATM   39  H9  UNL     1      -8.654  -1.688   1.032  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.882  -0.898  -1.374  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.937  -0.356  -2.106  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.422   1.562  -0.508  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.190   2.158  -1.732  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.843   2.313   0.125  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.569   2.570   2.077  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.499  -0.352  -0.797  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.817  -0.515  -1.319  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.638  -1.136  -3.149  1.00  0.00           H  
HETATM   49  H19 UNL     1       9.002  -0.961  -2.848  1.00  0.00           H  
HETATM   50  H20 UNL     1      10.555   0.305   0.155  1.00  0.00           H  
HETATM   51  H21 UNL     1       8.304   0.635   1.083  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.101   0.902   1.853  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6    6   22
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   19   35
CONECT   11   12
CONECT   12   13   15   36
CONECT   13   14   37   38
CONECT   14   39
CONECT   15   16   17   40
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   44
CONECT   20   45
CONECT   21   22   22   46
CONECT   22   47
CONECT   23   24   24   29
CONECT   24   25   48
CONECT   25   26   26   49
CONECT   26   27   28
CONECT   27   50
CONECT   28   29   29   51
CONECT   29   30
CONECT   30   52
END

HMDB0252500
     RDKit          3D
1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymet...
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.5064   -1.0239   -2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.5161   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.2818   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.1617    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.2604    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.7571    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    0.8485    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.4588    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    0.5875    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.2352    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -0.6351    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -1.1001    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959   -1.0726    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -1.5523    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.4226   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -0.6867   -1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    1.0649   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    1.4545   -1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.4705    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    1.8476    1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -0.0278   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.1141   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701   -0.3623   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.7507   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -0.6500   -2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250   -0.1521   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -0.0541   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    0.2337    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    0.1310   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    0.5403    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -0.5950   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.5037    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    1.0803    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    1.2353    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.1666   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -2.1874    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498   -1.7320    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -0.0418    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540   -1.6882    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821   -0.8976   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9371   -0.3563   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216    1.5621   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1577   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    2.3127    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687    2.5701    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -0.3517   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.5148   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   -1.1365   -3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023   -0.9609   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5551    0.3048    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    0.6354    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.9025    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 22  5  1  0
 29 23  1  0
 19 10  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.398

Monoisotopic Molecular Weight

418.126382288

IUPAC Name

1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Traditional Name

1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2

InChI Key

YNWXJFQOCHMPCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Phenolic glycoside
Cinnamylphenol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Alkyl glycoside
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Benzoyl
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Benzenoid
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.82	ALOGPS
logP	1.36	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.96 m³·mol⁻¹	ChemAxon
Polarizability	42.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.821	30932474
DeepCCS	[M-H]-	196.463	30932474
DeepCCS	[M-2H]-	230.391	30932474
DeepCCS	[M+Na]+	205.618	30932474
AllCCS	[M+H]+	197.8	32859911
AllCCS	[M+H-H2O]+	195.4	32859911
AllCCS	[M+NH4]+	199.9	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	191.7	32859911
AllCCS	[M+Na-2H]-	192.1	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one	OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O	5869.5	Standard polar	33892256
1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one	OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O	4076.2	Standard non polar	33892256
1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one	OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O	4188.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg0-6935300000-4bacd19fec8c941a962b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	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 - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 10V, Positive-QTOF	splash10-0aos-0790600000-b0bc217ff66dcdf034bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 20V, Positive-QTOF	splash10-0002-0797100000-114a85ca0a84a95908f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 40V, Positive-QTOF	splash10-052r-3932000000-16e238313db59337b5c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 10V, Negative-QTOF	splash10-066r-0371900000-2b09c479ac0ef89538cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 20V, Negative-QTOF	splash10-0ap0-5895200000-839b3657e2ce05fae183	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 40V, Negative-QTOF	splash10-014i-0940000000-7b654bb9891b2f501f26	2021-10-12	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

Not Available

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

72728334

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 1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (HMDB0252500)

MOL for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

3D MOL for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

3D SDF for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

3D-SDF for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

PDB for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

3D PDB for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

SMILES for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

INCHI for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

Structure for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

3D Structure for HMDB0252500 (1-(2,4-Dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra