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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:08 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031289

Secondary Accession Numbers

HMDB31289

Metabolite Identification

Common Name

1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone

Description

1,4,6-Trihydroxy-5-methoxy-7-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. Based on a literature review very few articles have been published on 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone.

Structure

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


  Mrv0541 05061305512D          

 25 27  0  0  0  0            999 V2000
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    2.1434    1.2375    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868    0.0000    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END

HMDB0031289
     RDKit          3D
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.8262   -1.2978    3.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.5908    2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -0.6955    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.1461    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.5348    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.7468   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    1.3355   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    0.4359   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.2509   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    0.9321    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -0.6575   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    1.0951   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.5746   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.9133   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    1.7242   -2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    0.3530   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    0.6513   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    1.5643   -3.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    0.0819   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -0.8141   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -1.1155    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -2.0170    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -0.5486   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.8287    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -0.3265    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.1812    3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.4100    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.2507    4.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.1939    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    2.2178   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.7811    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.0759   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    0.6232    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378    0.6956    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    2.0467    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -0.1145   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -1.2497   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673   -1.4209   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    1.8076   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248    1.7928   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.3413   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998   -1.2459   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -2.2493    1.6330 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25  3  1  0
 25 13  2  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
M  END


  Mrv0541 05061305512D          

 25 27  0  0  0  0            999 V2000
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    2.1434    1.2375    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868    0.0000    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031289

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-9(2)4-5-10-8-11-16(23)14-12(20)6-7-13(21)18(14)25-17(11)19(24-3)15(10)22/h4,6-8,20-22H,5H2,1-3H3

> <INCHI_KEY>
XOFZQNNUVXEIJS-UHFFFAOYSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.3426

> <EXACT_MASS>
342.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73456598599532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,6-trihydroxy-5-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.269839989000001

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.508620768042428

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.72145982525916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.391611523417043

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
93.46499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,6-trihydroxy-5-methoxy-7-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031289
     RDKit          3D
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.8262   -1.2978    3.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.5908    2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -0.6955    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.1461    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.5348    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.7468   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    1.3355   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    0.4359   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.2509   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    0.9321    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -0.6575   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    1.0951   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.5746   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.9133   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    1.7242   -2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    0.3530   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    0.6513   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    1.5643   -3.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    0.0819   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -0.8141   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -1.1155    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -2.0170    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -0.5486   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.8287    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -0.3265    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.1812    3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.4100    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.2507    4.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.1939    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    2.2178   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.7811    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.0759   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    0.6232    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378    0.6956    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    2.0467    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -0.1145   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -1.2497   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673   -1.4209   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    1.8076   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248    1.7928   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.3413   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998   -1.2459   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -2.2493    1.6330 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25  3  1  0
 25 13  2  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  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      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   24                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    7   12                                                       
CONECT    7    6   13                                                       
CONECT    8   10   11                                                       
CONECT    9    1    2    4                                                  
CONECT   10    5    8   15                                                  
CONECT   11    8   16   17                                                  
CONECT   12    6   14   20                                                  
CONECT   13    7   18   21                                                  
CONECT   14   12   16   18                                                  
CONECT   15   10   19   22                                                  
CONECT   16   11   14   23                                                  
CONECT   17   11   19   25                                                  
CONECT   18   13   14   25                                                  
CONECT   19   15   17   24                                                  
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24    3   19                                                       
CONECT   25   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0031289
HETATM    1  C1  UNL     1      -0.826  -1.298   3.467  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.426  -1.591   2.164  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.181  -0.696   1.161  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.078  -0.146   0.948  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.091  -0.535   1.789  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.322   0.747  -0.053  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.632   1.335  -0.292  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.612   0.436  -0.941  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.793   0.251  -0.407  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.175   0.932   0.843  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.769  -0.657  -1.066  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.257   1.095  -0.864  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.006   0.575  -0.688  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.077   0.913  -1.490  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.918   1.724  -2.421  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.322   0.353  -1.258  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.429   0.651  -2.024  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.227   1.564  -3.064  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.663   0.082  -1.777  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.823  -0.814  -0.742  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.724  -1.115   0.024  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.891  -2.017   1.063  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.466  -0.549  -0.211  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.431  -0.829   0.507  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.228  -0.327   0.331  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.427  -2.181   3.832  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.477  -0.410   3.561  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.036  -1.251   4.190  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.928  -1.194   2.534  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.537   2.218  -0.992  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.059   1.781   0.641  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.346  -0.076  -1.871  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.505   0.623   1.663  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.238   0.696   1.087  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.066   2.047   0.699  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.657  -0.115  -1.465  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.293  -1.250  -1.885  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.167  -1.421  -0.349  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.433   1.808  -1.669  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.025   1.793  -3.633  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.525   0.341  -2.406  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.800  -1.246  -0.570  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.103  -2.249   1.633  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5    6
CONECT    5   29
CONECT    6    7   12   12
CONECT    7    8   30   31
CONECT    8    9    9   32
CONECT    9   10   11
CONECT   10   33   34   35
CONECT   11   36   37   38
CONECT   12   13   39
CONECT   13   14   25   25
CONECT   14   15   15   16
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   40
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   23   23
CONECT   22   43
CONECT   23   24
CONECT   24   25
END

HMDB0031289
     RDKit          3D
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.8262   -1.2978    3.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.5908    2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -0.6955    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.1461    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.5348    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.7468   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    1.3355   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    0.4359   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.2509   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    0.9321    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -0.6575   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    1.0951   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.5746   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.9133   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    1.7242   -2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    0.3530   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    0.6513   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    1.5643   -3.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    0.0819   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -0.8141   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -1.1155    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -2.0170    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -0.5486   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.8287    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -0.3265    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.1812    3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.4100    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.2507    4.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.1939    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    2.2178   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.7811    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.0759   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    0.6232    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378    0.6956    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    2.0467    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -0.1145   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -1.2497   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673   -1.4209   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    1.8076   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248    1.7928   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.3413   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998   -1.2459   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -2.2493    1.6330 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25  3  1  0
 25 13  2  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₆

Average Molecular Weight

342.3426

Monoisotopic Molecular Weight

342.110338308

IUPAC Name

1,4,6-trihydroxy-5-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,4,6-trihydroxy-5-methoxy-7-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

160623-47-2

SMILES

COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C19H18O6/c1-9(2)4-5-10-8-11-16(23)14-12(20)6-7-13(21)18(14)25-17(11)19(24-3)15(10)22/h4,6-8,20-22H,5H2,1-3H3

InChI Key

XOFZQNNUVXEIJS-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-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
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: HMDB0031289)
Cell membrane (HMDB: HMDB0031289)

Source

Endogenous

Endogenous (HMDB: HMDB0031289)

Exogenous

Food

Food (HMDB: HMDB0031289)

Exogenous (HMDB: HMDB0031289)

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
Water Solubility	0.041 g/L	ALOGPS
logP	3.39	ALOGPS
logP	4.27	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.46 m³·mol⁻¹	ChemAxon
Polarizability	35.73 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]+	180.463	31661259
DarkChem	[M-H]-	182.568	31661259
DeepCCS	[M+H]+	179.733	30932474
DeepCCS	[M-H]-	177.375	30932474
DeepCCS	[M-2H]-	211.301	30932474
DeepCCS	[M+Na]+	186.805	30932474
AllCCS	[M+H]+	179.8	32859911
AllCCS	[M+H-H2O]+	176.5	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.7	32859911
AllCCS	[M-H]-	181.5	32859911
AllCCS	[M+Na-2H]-	180.9	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.86 minutes	32390414
Predicted by Siyang on May 30, 2022	13.6791 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2731.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	271.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	169.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	665.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	728.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1126.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	563.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1573.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	398.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	294.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O)=C1C2=O	4722.8	Standard polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O)=C1C2=O	3058.7	Standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O)=C1C2=O	3137.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O)=C1C2=O	3129.7	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,1TMS,isomer #2	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O	3187.2	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,1TMS,isomer #3	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O	3211.2	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O	3096.5	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)C(CC=C(C)C)=CC2=C1OC1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O	3055.7	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,2TMS,isomer #3	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	3191.5	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(CC=C(C)C)=CC2=C1OC1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O	3100.7	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O)=C1C2=O	3353.5	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,1TBDMS,isomer #2	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1C2=O	3387.4	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,1TBDMS,isomer #3	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	3408.1	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=CC2=C1OC1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	3527.8	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=CC2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1C2=O	3481.1	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,2TBDMS,isomer #3	COC1=C(O)C(CC=C(C)C)=CC2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	3635.0	Semi standard non polar	33892256
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=CC2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O	3723.6	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 - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1069000000-4751220944718afdec1c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone GC-MS (3 TMS) - 70eV, Positive	splash10-002f-3700690000-ce1c7f1730407826152b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-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 - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 10V, Positive-QTOF	splash10-0006-0019000000-8931ac19af6447d963f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 20V, Positive-QTOF	splash10-000l-3089000000-1756827741de0eb8f54c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 40V, Positive-QTOF	splash10-014i-8490000000-ef1da590509c3aa45f85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 10V, Negative-QTOF	splash10-0006-0009000000-21880b52d8333f722374	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 20V, Negative-QTOF	splash10-0006-0129000000-a9c2570d4b3fed254193	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 40V, Negative-QTOF	splash10-0a4r-2930000000-b1ce848c15952a7b5de8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 10V, Negative-QTOF	splash10-0006-0009000000-edf2ae836bcd1598e9ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 20V, Negative-QTOF	splash10-0006-0029000000-d04115dc7d1d6e57a54c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 40V, Negative-QTOF	splash10-000e-0291000000-dd8d6ebfd167b3c8bb01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 10V, Positive-QTOF	splash10-0006-0009000000-64ce196904b844e80563	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 20V, Positive-QTOF	splash10-0f6x-0049000000-63771a29ef1ef1b81b50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone 40V, Positive-QTOF	splash10-0a4i-2090000000-c0136b46ea7a2fd73521	2021-09-24	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

FDB003333

KNApSAcK ID

C00052525

Chemspider ID

28424480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71307362

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

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

Showing metabocard for 1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone (HMDB0031289)

MOL for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

3D MOL for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

3D SDF for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

3D-SDF for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

PDB for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

3D PDB for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

SMILES for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

INCHI for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

Structure for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

3D Structure for HMDB0031289 (1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra