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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:55:21 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041251

Secondary Accession Numbers

HMDB41251

Metabolite Identification

Common Name

1-Hydroxy-3,5-dimethoxy-2-prenylxanthone

Description

1-Hydroxy-3,5-dimethoxy-2-prenylxanthone belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone has been detected, but not quantified in, fruits. This could make 1-hydroxy-3,5-dimethoxy-2-prenylxanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061312302D          

 25 27  0  0  0  0            999 V2000
    5.7158    0.0000    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
   -1.4289    2.4750    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
   -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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289    0.0000    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
    0.7145   -0.4125    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
M  END

HMDB0041251
     RDKit          3D
1-Hydroxy-3,5-dimethoxy-2-prenylxanthone
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.9322    2.8550    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.6359    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    0.7810    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.0989    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    0.2672   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    0.5563    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2142   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    0.1544   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168    1.3540    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474    1.7501    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -0.6726   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -1.8769   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -2.2354   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.4128   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -1.8046   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -2.8947   -1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.9483   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.2771   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -2.4402   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -0.3955   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.7824   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.2568   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.0813    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -1.1409    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    1.1710    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    2.6307    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    3.4545    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    3.4568    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.0341    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    1.9128   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912    2.6828    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287    0.9654    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386   -0.3851   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191   -2.5475   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -3.1849   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -3.1909   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -1.7147   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -1.0492   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    1.1837   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.2177    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -2.0846    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -1.1512    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    0.7535    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    1.6171    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    1.9681   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 17  5  2  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

  Mrv0541 05061312302D          

 25 27  0  0  0  0            999 V2000
    5.7158    0.0000    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
   -1.4289    2.4750    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
   -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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289    0.0000    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
    0.7145   -0.4125    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041251

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)8-9-12-15(24-4)10-16-17(18(12)21)19(22)13-6-5-7-14(23-3)20(13)25-16/h5-8,10,21H,9H2,1-4H3

> <INCHI_KEY>
ADQOAYRZNAECHD-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.3698

> <EXACT_MASS>
340.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.79737042783039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
4.719299366666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.34394437071489

> <JCHEM_PKA_STRONGEST_BASIC>
-4.283318467458632

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
95.96639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041251
     RDKit          3D
1-Hydroxy-3,5-dimethoxy-2-prenylxanthone
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.9322    2.8550    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.6359    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    0.7810    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.0989    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    0.2672   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    0.5563    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2142   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    0.1544   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168    1.3540    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474    1.7501    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -0.6726   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -1.8769   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -2.2354   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.4128   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -1.8046   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -2.8947   -1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.9483   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.2771   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -2.4402   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -0.3955   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.7824   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.2568   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.0813    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -1.1409    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    1.1710    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    2.6307    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    3.4545    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    3.4568    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.0341    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    1.9128   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912    2.6828    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287    0.9654    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386   -0.3851   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191   -2.5475   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -3.1849   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -3.1909   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -1.7147   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -1.0492   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    1.1837   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.2177    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -2.0846    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -1.1512    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    0.7535    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    1.6171    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    1.9681   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 17  5  2  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    6    7                                                       
CONECT    6    5   13                                                       
CONECT    7    5   14                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10   15   16                                                       
CONECT   11    1    2    8                                                  
CONECT   12    9   15   18                                                  
CONECT   13    6   19   20                                                  
CONECT   14    7   20   23                                                  
CONECT   15   10   12   24                                                  
CONECT   16   10   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   12   17   21                                                  
CONECT   19   13   17   22                                                  
CONECT   20   13   14   25                                                  
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23    3   14                                                       
CONECT   24    4   15                                                       
CONECT   25   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0041251
HETATM    1  C1  UNL     1       1.932   2.855   1.034  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.291   1.636   0.416  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.280   0.781   0.027  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.046   1.099   0.233  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.066   0.267  -0.144  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.327   0.556   0.044  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.323  -0.214  -0.303  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.653   0.154  -0.073  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.917   1.354   0.531  1.00  0.00           O  
HETATM   10  C7  UNL     1      -6.247   1.750   0.775  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.690  -0.673  -0.447  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.428  -1.877  -1.053  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.103  -2.235  -1.278  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.072  -1.413  -0.906  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.754  -1.805  -1.147  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.514  -2.895  -1.697  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.751  -0.948  -0.758  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.573  -1.277  -0.969  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.974  -2.440  -1.560  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.609  -0.395  -0.568  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.988  -0.782  -0.817  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.983   0.257  -0.581  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.933   0.081   0.316  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.077  -1.141   1.138  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.955   1.171   0.547  1.00  0.00           C  
HETATM   26  H1  UNL     1       1.272   2.631   1.920  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.818   3.455   1.325  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.311   3.457   0.341  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.305   2.034   0.706  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.731   1.913  -0.203  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.291   2.683   1.393  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.829   0.965   1.324  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.739  -0.385  -0.266  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.219  -2.548  -1.358  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.837  -3.185  -1.759  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.510  -3.191  -1.916  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.296  -1.715  -0.292  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.048  -1.049  -1.918  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.961   1.184  -1.135  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.224  -1.218   1.848  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.092  -2.085   0.552  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.064  -1.151   1.686  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.962   0.754   0.500  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.829   1.617   1.559  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.859   1.968  -0.204  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   29
CONECT    5    6   17   17
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   11
CONECT    9   10
CONECT   10   30   31   32
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   36
CONECT   20   21
CONECT   21   22   37   38
CONECT   22   23   23   39
CONECT   23   24   25
CONECT   24   40   41   42
CONECT   25   43   44   45
END

HMDB0041251
     RDKit          3D
1-Hydroxy-3,5-dimethoxy-2-prenylxanthone
 45 47  0  0  0  0  0  0  0  0999 V2000
    1.9322    2.8550    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.6359    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    0.7810    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.0989    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    0.2672   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    0.5563    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2142   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    0.1544   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168    1.3540    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474    1.7501    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -0.6726   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -1.8769   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -2.2354   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.4128   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -1.8046   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -2.8947   -1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.9483   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.2771   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -2.4402   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -0.3955   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.7824   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.2568   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.0813    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -1.1409    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    1.1710    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    2.6307    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    3.4545    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    3.4568    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.0341    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    1.9128   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912    2.6828    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287    0.9654    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386   -0.3851   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191   -2.5475   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -3.1849   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -3.1909   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -1.7147   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -1.0492   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    1.1837   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.2177    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -2.0846    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -1.1512    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    0.7535    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    1.6171    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    1.9681   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 17  5  2  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.3698

Monoisotopic Molecular Weight

340.13107375

IUPAC Name

1-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

35323-89-8

SMILES

COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1)C2=O

InChI Identifier

InChI=1S/C20H20O5/c1-11(2)8-9-12-15(24-4)10-16-17(18(12)21)19(22)13-6-5-7-14(23-3)20(13)25-16/h5-8,10,21H,9H2,1-4H3

InChI Key

ADQOAYRZNAECHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041251)
Cell membrane (HMDB: HMDB0041251)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041251)

Source

Exogenous

Exogenous (HMDB: HMDB0041251)

Food

Food (HMDB: HMDB0041251)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041251)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041251)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 169 °C	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
Water Solubility	0.012 g/L	ALOGPS
logP	3.3	ALOGPS
logP	4.72	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.97 m³·mol⁻¹	ChemAxon
Polarizability	36.8 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	181.067	31661259
DarkChem	[M-H]-	184.177	31661259
DeepCCS	[M+H]+	178.46	30932474
DeepCCS	[M-H]-	176.102	30932474
DeepCCS	[M-2H]-	210.195	30932474
DeepCCS	[M+Na]+	185.422	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	183.8	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3,5-dimethoxy-2-prenylxanthone	COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1)C2=O	4255.5	Standard polar	33892256
1-Hydroxy-3,5-dimethoxy-2-prenylxanthone	COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1)C2=O	2979.9	Standard non polar	33892256
1-Hydroxy-3,5-dimethoxy-2-prenylxanthone	COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1)C2=O	3017.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3,5-dimethoxy-2-prenylxanthone,1TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=CC=CC(OC)=C1O2	3010.0	Semi standard non polar	33892256
1-Hydroxy-3,5-dimethoxy-2-prenylxanthone,1TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=CC=CC(OC)=C1O2	3207.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-2269000000-8f74e06853b7b13f0650	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone GC-MS (1 TMS) - 70eV, Positive	splash10-006t-2039000000-6e9f07ee2c593665c9fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 10V, Positive-QTOF	splash10-0006-0019000000-91c6c8351333ec08d148	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 20V, Positive-QTOF	splash10-0a4u-9067000000-4826e03f0baab3373fac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 40V, Positive-QTOF	splash10-0aor-9230000000-a4d344456b2b10f0f39c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 10V, Negative-QTOF	splash10-000i-0009000000-d251a21abe587f9ea898	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 20V, Negative-QTOF	splash10-0079-0029000000-9613d204318308e6926b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 40V, Negative-QTOF	splash10-014m-1492000000-f39480e6e8652cf170ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 10V, Negative-QTOF	splash10-000i-0009000000-fd63e399cebf431bd289	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 20V, Negative-QTOF	splash10-000i-0029000000-db7f99190897f2204490	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 40V, Negative-QTOF	splash10-0a4u-0597000000-33278e6e731b97cfcb54	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 10V, Positive-QTOF	splash10-000f-0069000000-8eb83bb6b0434d4cd3fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 20V, Positive-QTOF	splash10-000i-0091000000-cea1874d99ca1653f178	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone 40V, Positive-QTOF	splash10-00lr-0090000000-48baecb6dbac5b34f7f2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021159

KNApSAcK ID

Not Available

Chemspider ID

30777544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14777482

PDB ID

Not Available

ChEBI ID

174577

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone (HMDB0041251)

MOL for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

3D MOL for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

3D SDF for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

3D-SDF for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

PDB for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

3D PDB for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

SMILES for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

INCHI for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

Structure for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

3D Structure for HMDB0041251 (1-Hydroxy-3,5-dimethoxy-2-prenylxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra