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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:52:17 UTC

Update Date

2021-09-26 23:05:37 UTC

HMDB ID

HMDB0252794

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glucosylxanthone

Description

Glucosylxanthone belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review a significant number of articles have been published on Glucosylxanthone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glucosylxanthone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glucosylxanthone 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

  Mrv1652309112112522D          

 26 29  0  0  0  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END

HMDB0252794
     RDKit          3D
Glucosylxanthone
 44 47  0  0  0  0  0  0  0  0999 V2000
    0.5396    1.2055    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    0.4029   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.7667    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    2.0720    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    2.4571    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    1.5536    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    0.2442    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.1078    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.3587   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -1.7573   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -3.0570   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -3.4944   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.6031   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.2808   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -0.3648   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.1057    0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.1288    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -0.1839    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    0.8633    3.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.0250    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    2.1768    0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361    0.7544   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    1.9990   -1.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.2928   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -0.5967   -2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.8815   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    2.7532    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    3.5056    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    1.9357    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -0.4499    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -3.7901   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -4.5169   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -3.0132   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.2879   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -1.1116    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -1.1372    2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -0.2351    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    0.6393    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.0638    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.9380    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    0.0726   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    2.7139   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.1919   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -0.1649   -3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  2  0
 26  2  1  0
  8  3  1  0
 26 10  1  0
 24 15  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END

  Mrv1652309112112522D          

 26 29  0  0  0  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252794

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C2C(=O)C3=CC=CC=C3OC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c20-8-13-16(22)17(23)18(24)19(26-13)10-5-3-7-12-14(10)15(21)9-4-1-2-6-11(9)25-12/h1-7,13,16-20,22-24H,8H2

> <INCHI_KEY>
SWEJRXVESDZGAK-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94488996184677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.20231931533333383

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.425971483708835

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.544573179164981

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190638347501

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
89.93459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252794
     RDKit          3D
Glucosylxanthone
 44 47  0  0  0  0  0  0  0  0999 V2000
    0.5396    1.2055    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    0.4029   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.7667    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    2.0720    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    2.4571    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    1.5536    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    0.2442    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.1078    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.3587   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -1.7573   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -3.0570   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -3.4944   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.6031   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.2808   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -0.3648   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.1057    0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.1288    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -0.1839    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    0.8633    3.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.0250    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    2.1768    0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361    0.7544   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    1.9990   -1.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.2928   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -0.5967   -2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.8815   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    2.7532    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    3.5056    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    1.9357    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -0.4499    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -3.7901   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -4.5169   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -3.0132   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.2879   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -1.1116    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -1.1372    2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -0.2351    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    0.6393    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.0638    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.9380    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    0.0726   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    2.7139   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.1919   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -0.1649   -3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  2  0
 26  2  1  0
  8  3  1  0
 26 10  1  0
 24 15  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    4                                                       
CONECT   16   10   17   21                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0252794
HETATM    1  O1  UNL     1       0.540   1.205   0.003  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.519   0.403  -0.072  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.821   0.767   0.201  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.070   2.072   0.555  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.352   2.457   0.821  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.421   1.554   0.744  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.182   0.244   0.387  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.885  -0.108   0.123  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.590  -1.359  -0.243  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.360  -1.757  -0.520  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.174  -3.057  -0.908  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.909  -3.494  -1.234  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.130  -2.603  -1.149  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.026  -1.281  -0.758  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.151  -0.365  -0.485  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.431  -0.106   0.854  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.816  -0.129   1.064  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.170  -0.184   2.501  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.643   0.863   3.230  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.409   1.025   0.315  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.783   2.177   0.721  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.236   0.754  -1.173  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.529   1.999  -1.800  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.874   0.293  -1.567  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.035  -0.597  -2.653  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.274  -0.882  -0.444  1.00  0.00           C  
HETATM   27  H1  UNL     1       2.227   2.753   0.612  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.552   3.506   1.081  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.401   1.936   0.986  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.988  -0.450   0.300  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.956  -3.790  -0.983  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.706  -4.517  -1.547  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.135  -3.013  -1.410  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.003  -1.288  -0.448  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.186  -1.112   0.616  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.812  -1.137   2.965  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.290  -0.235   2.618  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.677   0.639   3.375  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.529   1.064   0.475  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.921   1.938   1.162  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.056   0.073  -1.489  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.084   2.714  -1.322  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.363   1.192  -2.015  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.641  -0.165  -3.489  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4    4    8
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   26
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   33
CONECT   14   15   26   26
CONECT   15   16   24   34
CONECT   16   17
CONECT   17   18   20   35
CONECT   18   19   36   37
CONECT   19   38
CONECT   20   21   22   39
CONECT   21   40
CONECT   22   23   24   41
CONECT   23   42
CONECT   24   25   43
CONECT   25   44
END

HMDB0252794
     RDKit          3D
Glucosylxanthone
 44 47  0  0  0  0  0  0  0  0999 V2000
    0.5396    1.2055    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    0.4029   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.7667    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    2.0720    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    2.4571    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    1.5536    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    0.2442    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.1078    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.3587   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -1.7573   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -3.0570   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -3.4944   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.6031   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.2808   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -0.3648   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.1057    0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.1288    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -0.1839    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    0.8633    3.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    1.0250    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    2.1768    0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361    0.7544   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    1.9990   -1.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.2928   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -0.5967   -2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.8815   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    2.7532    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    3.5056    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    1.9357    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -0.4499    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -3.7901   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -4.5169   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -3.0132   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.2879   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -1.1116    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -1.1372    2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -0.2351    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    0.6393    3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.0638    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.9380    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    0.0726   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    2.7139   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.1919   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -0.1649   -3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  2  0
 26  2  1  0
  8  3  1  0
 26 10  1  0
 24 15  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₇

Average Molecular Weight

358.346

Monoisotopic Molecular Weight

358.10525292

IUPAC Name

1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

Traditional Name

1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=C2C(=O)C3=CC=CC=C3OC2=CC=C1

InChI Identifier

InChI=1S/C19H18O7/c20-8-13-16(22)17(23)18(24)19(26-13)10-5-3-7-12-14(10)15(21)9-4-1-2-6-11(9)25-12/h1-7,13,16-20,22-24H,8H2

InChI Key

SWEJRXVESDZGAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
Pyranone
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.42	ALOGPS
logP	0.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.93 m³·mol⁻¹	ChemAxon
Polarizability	35.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.843	30932474
DeepCCS	[M-H]-	184.485	30932474
DeepCCS	[M-2H]-	218.646	30932474
DeepCCS	[M+Na]+	193.873	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucosylxanthone	OCC1OC(C(O)C(O)C1O)C1=C2C(=O)C3=CC=CC=C3OC2=CC=C1	3802.7	Standard polar	33892256
Glucosylxanthone	OCC1OC(C(O)C(O)C1O)C1=C2C(=O)C3=CC=CC=C3OC2=CC=C1	2912.5	Standard non polar	33892256
Glucosylxanthone	OCC1OC(C(O)C(O)C1O)C1=C2C(=O)C3=CC=CC=C3OC2=CC=C1	3435.3	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 - Glucosylxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar0-2192000000-8cbd28e2bcc5591ed697	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylxanthone GC-MS (TBDMS_2_4) - 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 - Glucosylxanthone 10V, Positive-QTOF	splash10-0a4i-0019000000-a3d6beb538286e753ae3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylxanthone 20V, Positive-QTOF	splash10-0a4i-0389000000-03b5340384881aafb81b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylxanthone 40V, Positive-QTOF	splash10-0a4j-9362000000-28ea13414e9564b6e5cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylxanthone 10V, Negative-QTOF	splash10-0a4i-0019000000-21ebd3a1ff8509458088	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylxanthone 20V, Negative-QTOF	splash10-05ds-1396000000-0a3d5fe99d7eb303be08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylxanthone 40V, Negative-QTOF	splash10-0002-4920000000-c6c49321308f3b699502	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

76118727

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 Glucosylxanthone (HMDB0252794)

MOL for HMDB0252794 (Glucosylxanthone)

3D MOL for HMDB0252794 (Glucosylxanthone)

3D SDF for HMDB0252794 (Glucosylxanthone)

3D-SDF for HMDB0252794 (Glucosylxanthone)

PDB for HMDB0252794 (Glucosylxanthone)

3D PDB for HMDB0252794 (Glucosylxanthone)

SMILES for HMDB0252794 (Glucosylxanthone)

INCHI for HMDB0252794 (Glucosylxanthone)

Structure for HMDB0252794 (Glucosylxanthone)

3D Structure for HMDB0252794 (Glucosylxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra