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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:32:37 UTC

Update Date

2021-09-26 23:12:55 UTC

HMDB ID

HMDB0256916

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-

Description

Pterosupin belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, pterosupin is considered to be a flavonoid. Based on a literature review very few articles have been published on Pterosupin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-propanone, 1-(3-beta-d-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- 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


  Mrv1533004241518062D          

 31 33  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
    3.5724   -2.8875    0.0000 O   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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   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 O   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
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   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
    5.7158   -4.1250    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 17 30  2  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0256916
     RDKit          3D
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-h...
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.1172   -1.5228   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -0.2980   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.1290   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.9327    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -2.2614    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -0.9428    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -1.2179   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768   -1.2361   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474   -0.9898    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -1.0009    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.7040    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -0.6831    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.7736   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    2.0818   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    3.0835   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    2.7225   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    3.7132   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.4160   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    1.1585   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    0.7566   -1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.0425   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -1.4669   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -2.3345   -2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    0.0405   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    1.3606   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.5308    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968   -0.2768    1.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.0740    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.7127    2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    0.3983   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -0.8722   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.9078   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -0.5389   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -0.4556    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -2.7100   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -1.4221   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -1.4606   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781   -0.1632    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -0.5063    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.4525    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    2.3365   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    4.1078   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    4.6789   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    2.0934    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    0.2865   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -1.4330   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -1.8458   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -3.1203   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -0.5976   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    1.8633   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.6479    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987    0.3864    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.7198    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.3611    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.7977   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 18 30  2  0
 30 31  1  0
 12  6  1  0
 30 13  1  0
 28 19  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
M  END


  Mrv1533004241518062D          

 31 33  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
    3.5724   -2.8875    0.0000 O   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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   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 O   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
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   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
    5.7158   -4.1250    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 17 30  2  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256916

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC(C(=O)CC(O)C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c22-8-15-18(28)19(29)20(30)21(31-15)16-12(24)6-5-11(17(16)27)14(26)7-13(25)9-1-3-10(23)4-2-9/h1-6,13,15,18-25,27-30H,7-8H2

> <INCHI_KEY>
PXLWOFBAEVGBOA-UHFFFAOYSA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.413

> <EXACT_MASS>
436.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.740039004956955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,4-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.283118657666667

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.136988150109762

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.406993101854131

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926268850473

> <JCHEM_POLAR_SURFACE_AREA>
188.14

> <JCHEM_REFRACTIVITY>
106.2062

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pterosupin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256916
     RDKit          3D
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-h...
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.1172   -1.5228   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -0.2980   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.1290   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.9327    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -2.2614    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -0.9428    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -1.2179   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768   -1.2361   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474   -0.9898    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -1.0009    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.7040    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -0.6831    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.7736   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    2.0818   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    3.0835   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    2.7225   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    3.7132   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.4160   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    1.1585   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    0.7566   -1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.0425   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -1.4669   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -2.3345   -2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    0.0405   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    1.3606   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.5308    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968   -0.2768    1.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.0740    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.7127    2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    0.3983   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -0.8722   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.9078   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -0.5389   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -0.4556    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -2.7100   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -1.4221   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -1.4606   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781   -0.1632    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -0.5063    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.4525    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    2.3365   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    4.1078   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    4.6789   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    2.0934    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    0.2865   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -1.4330   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -1.8458   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -3.1203   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -0.5976   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    1.8633   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.6479    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987    0.3864    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.7198    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.3611    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.7977   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 18 30  2  0
 30 31  1  0
 12  6  1  0
 30 13  1  0
 28 19  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   30                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   17   12   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0256916
HETATM    1  O1  UNL     1       1.117  -1.523  -0.284  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.497  -0.298  -0.272  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.960  -0.129  -0.371  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.590  -0.933   0.779  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.202  -2.261   0.604  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.090  -0.943   0.620  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.699  -1.218  -0.561  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.077  -1.236  -0.603  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.847  -0.990   0.499  1.00  0.00           C  
HETATM   10  O3  UNL     1       9.237  -1.001   0.511  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.228  -0.704   1.715  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.832  -0.683   1.764  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.516   0.774  -0.161  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.907   2.082  -0.230  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.041   3.083  -0.199  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.355   2.723  -0.097  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.377   3.713  -0.060  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.822   1.416  -0.020  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.284   1.159  -0.030  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.504   0.757  -1.376  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.588  -0.043  -1.585  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.132  -1.467  -1.774  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.185  -2.335  -2.065  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.630   0.041  -0.503  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.002   1.361  -0.256  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.005  -0.531   0.752  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.797  -0.277   1.875  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.650   0.074   0.912  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.677   0.713   2.219  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.849   0.398  -0.056  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.227  -0.872  -0.013  1.00  0.00           O  
HETATM   32  H1  UNL     1       3.290   0.908  -0.290  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.326  -0.539  -1.341  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.335  -0.456   1.697  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.800  -2.710  -0.057  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.113  -1.422  -1.445  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.589  -1.461  -1.541  1.00  0.00           H  
HETATM   38  H7  UNL     1       9.778  -0.163   0.319  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.814  -0.506   2.590  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.344  -0.452   2.688  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.975   2.336  -0.311  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.262   4.108  -0.249  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.003   4.679  -0.096  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.814   2.093   0.120  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.069   0.287  -2.562  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.341  -1.433  -2.542  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.604  -1.846  -0.849  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.082  -3.120  -1.468  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.498  -0.598  -0.814  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.119   1.863  -1.113  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.900  -1.648   0.701  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.499   0.386   1.653  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.924  -0.720   1.085  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.405   1.361   2.261  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.044  -1.798  -0.025  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   32   33
CONECT    4    5    6   34
CONECT    5   35
CONECT    6    7    7   12
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   11
CONECT   10   38
CONECT   11   12   12   39
CONECT   12   40
CONECT   13   14   14   30
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   18
CONECT   17   43
CONECT   18   19   30   30
CONECT   19   20   28   44
CONECT   20   21
CONECT   21   22   24   45
CONECT   22   23   46   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   28   51
CONECT   27   52
CONECT   28   29   53
CONECT   29   54
CONECT   30   31
CONECT   31   55
END

HMDB0256916
     RDKit          3D
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-h...
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.1172   -1.5228   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -0.2980   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.1290   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.9327    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -2.2614    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -0.9428    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -1.2179   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768   -1.2361   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474   -0.9898    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -1.0009    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.7040    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -0.6831    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.7736   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    2.0818   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    3.0835   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    2.7225   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    3.7132   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.4160   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    1.1585   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    0.7566   -1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.0425   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -1.4669   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -2.3345   -2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    0.0405   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    1.3606   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.5308    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968   -0.2768    1.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.0740    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.7127    2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    0.3983   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -0.8722   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.9078   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -0.5389   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -0.4556    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -2.7100   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -1.4221   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -1.4606   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781   -0.1632    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -0.5063    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.4525    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    2.3365   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    4.1078   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    4.6789   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    2.0934    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690    0.2865   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -1.4330   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -1.8458   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -3.1203   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976   -0.5976   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    1.8633   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -1.6479    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987    0.3864    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.7198    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.3611    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.7977   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 18 30  2  0
 30 31  1  0
 12  6  1  0
 30 13  1  0
 28 19  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₁₀

Average Molecular Weight

436.413

Monoisotopic Molecular Weight

436.136946973

IUPAC Name

1-{2,4-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one

Traditional Name

pterosupin

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC(C(=O)CC(O)C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C21H24O10/c22-8-15-18(28)19(29)20(30)21(31-15)16-12(24)6-5-11(17(16)27)14(26)7-13(25)9-1-3-10(23)4-2-9/h1-6,13,15,18-25,27-30H,7-8H2

InChI Key

PXLWOFBAEVGBOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Phenolic glycoside
Cinnamylphenol
Alkyl-phenylketone
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Butyrophenone
Phenylketone
Resorcinol
Benzoyl
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Beta-hydroxy ketone
Vinylogous acid
Ketone
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Aromatic alcohol
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120581 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-0.4	ALOGPS
logP	-0.28	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	188.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.21 m³·mol⁻¹	ChemAxon
Polarizability	43.74 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]+	195.72	30932474
DeepCCS	[M-H]-	193.362	30932474
DeepCCS	[M-2H]-	226.94	30932474
DeepCCS	[M+Na]+	202.127	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	208.8	32859911
AllCCS	[M+Na]+	209.5	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	204.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-	OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC(C(=O)CC(O)C2=CC=C(O)C=C2)=C1O	4765.8	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-	OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC(C(=O)CC(O)C2=CC=C(O)C=C2)=C1O	3746.4	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-	OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC(C(=O)CC(O)C2=CC=C(O)C=C2)=C1O	4305.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3793.0	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3573.2	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4771.8	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #17	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3726.6	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #17	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3587.6	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #17	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4513.5	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C(=O)CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3712.6	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C(=O)CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3565.5	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C(=O)CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4528.6	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C(O)CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)C=C1	3768.2	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C(O)CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)C=C1	3573.8	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C(O)CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)C=C1	4567.6	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3745.6	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3528.6	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,5TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4424.2	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3716.8	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3590.9	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #11	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O)C3=CC=C(O[Si](C)(C)C)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4337.5	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C(CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3679.9	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C(CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3558.7	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C(CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	4287.0	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C(=O)CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3672.5	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C(=O)CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3510.0	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C(=O)CC(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4204.6	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(O)CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)C=C1	3709.9	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(O)CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)C=C1	3536.6	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(O)CC(=O)C2=CC=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O[Si](C)(C)C)C=C1	4258.7	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3661.9	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3568.5	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,6TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=CC(C(=O)CC(O[Si](C)(C)C)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4287.6	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4575.3	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4177.1	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5116.5	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=CC(C(=O)CC(O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4604.7	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=CC(C(=O)CC(O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4315.9	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC1OC(C2=C(O)C=CC(C(=O)CC(O)C3=CC=C(O)C=C3)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4905.1	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4648.2	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4281.9	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)CC(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4907.4	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4601.9	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4321.0	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4907.2	Standard polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4610.6	Semi standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4261.6	Standard non polar	33892256
1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-,4TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=C(C(=O)CC(O)C2=CC=C(O)C=C2)C=CC(O)=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4832.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap0-5976600000-a1d185bb62eb4ef2ba84	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

C00006117

Chemspider ID

11553634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- (HMDB0256916)

MOL for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

3D MOL for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

3D SDF for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

3D-SDF for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

PDB for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

3D PDB for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

SMILES for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

INCHI for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

Structure for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

3D Structure for HMDB0256916 (1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra