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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:57:38 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041290

Secondary Accession Numbers

HMDB41290

Metabolite Identification

Common Name

1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone

Description

1,8-Dihydroxy-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. 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone has been detected, but not quantified in, fruits. This could make 1,8-dihydroxy-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 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone.

Structure

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

  Mrv0541 05061312332D          

 26 28  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    4.2868    0.8250    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
    5.0013    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  2  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0041290
     RDKit          3D
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone
 46 48  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.7667   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.3649   -0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.5672   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.1906   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.3799   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.9661   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.2636   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    0.9829   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    2.3777   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    3.0487   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633    0.2789   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -1.0843   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -1.8499   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -3.2035   -0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.1251   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -1.7825   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -3.0260   -0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -1.0049   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -1.6468   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -3.0021   -0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.7986   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.4790   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.5078   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.3395   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -1.1394    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097    0.6192   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.1913   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    3.2474   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    3.0125    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    2.2641   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536    2.7201   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.8992    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    4.1505   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    0.8414   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -1.6577   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -3.9011   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -3.7922   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -2.0654    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.2283   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    0.0746   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -2.2319    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.0578    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -0.8525    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    1.4470   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    1.0527    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    0.0692   -0.7730 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  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 18  5  2  0
 15  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END

  Mrv0541 05061312332D          

 26 28  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    4.2868    0.8250    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
    5.0013    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  2  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041290

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(OC)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-10(2)5-6-11-14(25-4)9-15-17(18(11)22)19(23)16-12(21)7-8-13(24-3)20(16)26-15/h5,7-9,21-22H,6H2,1-4H3

> <INCHI_KEY>
GRYVOCRJTSCVJS-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.3692

> <EXACT_MASS>
356.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.72352662027235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
5.065734045000001

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.1795703375806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.234417995393853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.285752125970348

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
97.94729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041290
     RDKit          3D
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone
 46 48  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.7667   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.3649   -0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.5672   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.1906   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.3799   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.9661   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.2636   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    0.9829   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    2.3777   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    3.0487   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633    0.2789   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -1.0843   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -1.8499   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -3.2035   -0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.1251   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -1.7825   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -3.0260   -0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -1.0049   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -1.6468   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -3.0021   -0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.7986   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.4790   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.5078   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.3395   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -1.1394    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097    0.6192   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.1913   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    3.2474   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    3.0125    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    2.2641   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536    2.7201   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.8992    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    4.1505   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    0.8414   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -1.6577   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -3.9011   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -3.7922   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -2.0654    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.2283   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    0.0746   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -2.2319    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.0578    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -0.8525    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    1.4470   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    1.0527    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    0.0692   -0.7730 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  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 18  5  2  0
 15  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  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      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9   14   15                                                       
CONECT   10    1    2    5                                                  
CONECT   11    6   14   18                                                  
CONECT   12    7   16   21                                                  
CONECT   13    8   20   24                                                  
CONECT   14    9   11   25                                                  
CONECT   15    9   17   26                                                  
CONECT   16   12   19   20                                                  
CONECT   17   15   18   19                                                  
CONECT   18   11   17   22                                                  
CONECT   19   16   17   23                                                  
CONECT   20   13   16   26                                                  
CONECT   21   12                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24    3   13                                                       
CONECT   25    4   14                                                       
CONECT   26   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0041290
HETATM    1  C1  UNL     1       2.434   2.767  -0.380  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.542   1.365  -0.447  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.412   0.567  -0.442  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.186   1.191  -0.369  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.927   0.380  -0.365  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.101   0.966  -0.294  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.209   0.264  -0.285  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.380   0.983  -0.209  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.353   2.378  -0.146  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.592   3.049  -0.071  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.563   0.279  -0.197  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.548  -1.084  -0.260  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.368  -1.850  -0.338  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.434  -3.204  -0.397  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.179  -1.125  -0.349  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.962  -1.782  -0.424  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.897  -3.026  -0.483  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.811  -1.005  -0.432  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.411  -1.647  -0.506  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.597  -3.002  -0.574  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.536  -0.799  -0.509  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.847  -1.479  -0.591  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.932  -0.508  -0.867  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.925  -0.339  -0.016  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.948  -1.139   1.234  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.010   0.619  -0.272  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.797   3.191  -1.210  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.430   3.247  -0.421  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.937   3.013   0.600  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.095   2.264  -0.317  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.254   2.720  -0.894  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.052   2.899   0.940  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.442   4.150  -0.224  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.493   0.841  -0.137  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.469  -1.658  -0.251  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.784  -3.901  -0.453  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.084  -3.792  -0.591  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.018  -2.065   0.313  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.857  -2.228  -1.437  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.922   0.075  -1.780  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.056  -2.232   0.979  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.991  -1.058   1.789  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.798  -0.853   1.895  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.739   1.447  -0.946  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.460   1.053   0.646  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.855   0.069  -0.773  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   30
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   11
CONECT    9   10
CONECT   10   31   32   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   15   15
CONECT   14   36
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   37
CONECT   21   22
CONECT   22   23   38   39
CONECT   23   24   24   40
CONECT   24   25   26
CONECT   25   41   42   43
CONECT   26   44   45   46
END

HMDB0041290
     RDKit          3D
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone
 46 48  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.7667   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.3649   -0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.5672   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.1906   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.3799   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.9661   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.2636   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    0.9829   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    2.3777   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    3.0487   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633    0.2789   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -1.0843   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -1.8499   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -3.2035   -0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.1251   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -1.7825   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -3.0260   -0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -1.0049   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -1.6468   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -3.0021   -0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.7986   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.4790   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.5078   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.3395   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -1.1394    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097    0.6192   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    3.1913   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    3.2474   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    3.0125    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    2.2641   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536    2.7201   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.8992    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    4.1505   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    0.8414   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -1.6577   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -3.9011   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -3.7922   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -2.0654    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.2283   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    0.0746   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -2.2319    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.0578    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -0.8525    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    1.4470   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    1.0527    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    0.0692   -0.7730 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  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21  3  1  0
 18  5  2  0
 15  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Molecular Weight

356.3692

Monoisotopic Molecular Weight

356.125988372

IUPAC Name

1,8-dihydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,8-dihydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

132031-40-4

SMILES

COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(OC)=C1O2

InChI Identifier

InChI=1S/C20H20O6/c1-10(2)5-6-11-14(25-4)9-15-17(18(11)22)19(23)16-12(21)7-8-13(24-3)20(16)26-15/h5,7-9,21-22H,6H2,1-4H3

InChI Key

GRYVOCRJTSCVJS-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
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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: HMDB0041290)
Cell membrane (HMDB: HMDB0041290)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041290)

Source

Exogenous

Exogenous (HMDB: HMDB0041290)

Food

Food (HMDB: HMDB0041290)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041290)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041290)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 181 °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	0.028 g/L	ALOGPS
logP	3.45	ALOGPS
logP	5.07	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.95 m³·mol⁻¹	ChemAxon
Polarizability	37.72 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.645	31661259
DarkChem	[M-H]-	185.469	31661259
DeepCCS	[M+H]+	183.437	30932474
DeepCCS	[M-H]-	181.079	30932474
DeepCCS	[M-2H]-	215.174	30932474
DeepCCS	[M+Na]+	190.401	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	186.4	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(OC)=C1O2	4818.0	Standard polar	33892256
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(OC)=C1O2	3164.5	Standard non polar	33892256
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(OC)=C1O2	3141.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone,1TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(OC)=C1O2	3092.6	Semi standard non polar	33892256
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone,1TMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C)C=CC(OC)=C1O2	3181.8	Semi standard non polar	33892256
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone,2TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C)C=CC(OC)=C1O2	3064.8	Semi standard non polar	33892256
1,8-Dihydroxy-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=C(O)C=CC(OC)=C1O2	3305.1	Semi standard non polar	33892256
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone,1TBDMS,isomer #2	COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(OC)=C1O2	3365.1	Semi standard non polar	33892256
1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone,2TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(OC)=C1O2	3505.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-1029000000-b7c2496456f27eb60304	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone GC-MS (2 TMS) - 70eV, Positive	splash10-002r-4041900000-2dd90e032128345cb0d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,8-Dihydroxy-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 - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 10V, Positive-QTOF	splash10-0a4i-0009000000-6a3eb408174b5102eccf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 20V, Positive-QTOF	splash10-0a4i-6019000000-9341348c54229d905681	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 40V, Positive-QTOF	splash10-0690-9332000000-868ebac6ab0b4ee0e9b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 10V, Negative-QTOF	splash10-0a4i-0009000000-2931648c0560f63a6ac2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 20V, Negative-QTOF	splash10-0a4r-0019000000-139017faea8bc4794111	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 40V, Negative-QTOF	splash10-0ap0-2795000000-36210134160cb6f5fae5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 10V, Positive-QTOF	splash10-0pb9-0009000000-3beffb41b3cfd233d736	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 20V, Positive-QTOF	splash10-0udi-0019000000-5ef77979d944d18e179a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 40V, Positive-QTOF	splash10-0uk9-0291000000-41e7e616b50594f71c50	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 10V, Negative-QTOF	splash10-0a4i-0009000000-0a6526e745d11b23421e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 20V, Negative-QTOF	splash10-0a4i-0009000000-48e7c9dd6333308d504e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone 40V, Negative-QTOF	splash10-0zfr-1379000000-bfc2eaa46965c99ed1a5	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

FDB021207

KNApSAcK ID

Not Available

Chemspider ID

30777549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14777481

PDB ID

Not Available

ChEBI ID

175576

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 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone (HMDB0041290)

MOL for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

3D MOL for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

3D SDF for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

3D-SDF for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

PDB for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

3D PDB for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

SMILES for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

INCHI for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

Structure for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

3D Structure for HMDB0041290 (1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra