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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:29 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031917

Secondary Accession Numbers

HMDB31917

Metabolite Identification

Common Name

Dulxanthone C

Description

Dulxanthone C belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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 Dulxanthone C.

Structure

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


  Mrv0541 05061306132D          

 31 33  0  0  0  0            999 V2000
   -2.8579   -1.6500    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -0.7145   -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
   -1.4289    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
   -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 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
    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
   -1.4289    0.8250    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
    1.4289    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
    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
    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    2.0625    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
    3.5724    1.2375    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  2  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29  5  1  0  0  0  0
 29 18  1  0  0  0  0
 30  6  1  0  0  0  0
 30 19  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0031917
     RDKit          3D
Dulxanthone C
 59 61  0  0  0  0  0  0  0  0999 V2000
    3.5462    4.1630   -2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.7737   -2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    2.5420   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    1.5469   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    0.2701   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.7000   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -0.7403    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -0.5332    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -0.2383   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -0.5877    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    0.0747   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.1419    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.0250    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.3842    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -2.5946    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -3.6426    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.7687    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.7511    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -1.9149    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -3.1459    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.5230    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    0.5865    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.4847   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238    0.5191   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    0.6709    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    0.4071   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.3377    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    0.8119   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.0513   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    2.2784   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    3.2353   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    4.5943   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    4.9666   -3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    3.3588   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.7605   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.2946   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.6855   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -0.9393    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -1.0401   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -0.1348   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    0.7413   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -0.0344    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -1.6680    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -0.2686    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -3.7490    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -3.7199    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -3.1022    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -3.3617    3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -3.9662    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.5580    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.6688    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    0.3712   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    1.4858    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520   -0.2890    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4341    1.0481    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834    1.3822   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.1959   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3381   -0.4108   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    4.1461   -1.5808 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  3
  8  9  1  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 29 11  1  0
 27 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 31 59  1  0
M  END


  Mrv0541 05061306132D          

 31 33  0  0  0  0            999 V2000
   -2.8579   -1.6500    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -0.7145   -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
   -1.4289    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
   -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 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
    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
   -1.4289    0.8250    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
    1.4289    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
    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
    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    2.0625    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
    3.5724    1.2375    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  2  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29  5  1  0  0  0  0
 29 18  1  0  0  0  0
 30  6  1  0  0  0  0
 30 19  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031917

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(C(CC=C(C)C)=C1)C(=O)C1=C(O2)C(CC=C(C)C)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-13(2)7-9-15-11-19(30-6)22(27)25-20(15)23(28)21-17(26)12-18(29-5)16(24(21)31-25)10-8-14(3)4/h7-8,11-12,26-27H,9-10H2,1-6H3

> <INCHI_KEY>
ZAAAUPCCIDWPPI-UHFFFAOYSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.4862

> <EXACT_MASS>
424.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.11317558927658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
6.144301044333334

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546879973832738

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.416784252755766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23275328074173

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
122.19009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031917
     RDKit          3D
Dulxanthone C
 59 61  0  0  0  0  0  0  0  0999 V2000
    3.5462    4.1630   -2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.7737   -2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    2.5420   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    1.5469   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    0.2701   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.7000   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -0.7403    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -0.5332    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -0.2383   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -0.5877    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    0.0747   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.1419    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.0250    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.3842    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -2.5946    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -3.6426    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.7687    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.7511    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -1.9149    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -3.1459    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.5230    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    0.5865    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.4847   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238    0.5191   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    0.6709    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    0.4071   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.3377    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    0.8119   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.0513   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    2.2784   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    3.2353   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    4.5943   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    4.9666   -3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    3.3588   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.7605   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.2946   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.6855   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -0.9393    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -1.0401   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -0.1348   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    0.7413   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -0.0344    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -1.6680    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -0.2686    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -3.7490    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -3.7199    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -3.1022    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -3.3617    3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -3.9662    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.5580    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.6688    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    0.3712   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    1.4858    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520   -0.2890    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4341    1.0481    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834    1.3822   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.1959   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3381   -0.4108   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    4.1461   -1.5808 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  3
  8  9  1  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 29 11  1  0
 27 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 31 59  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      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    9   13                                                       
CONECT    8   10   14                                                       
CONECT    9    7   15                                                       
CONECT   10    8   16                                                       
CONECT   11   15   19                                                       
CONECT   12   17   18                                                       
CONECT   13    1    2    7                                                  
CONECT   14    3    4    8                                                  
CONECT   15    9   11   20                                                  
CONECT   16   10   18   24                                                  
CONECT   17   12   21   26                                                  
CONECT   18   12   16   29                                                  
CONECT   19   11   22   30                                                  
CONECT   20   15   23   25                                                  
CONECT   21   17   23   24                                                  
CONECT   22   19   25   27                                                  
CONECT   23   20   21   28                                                  
CONECT   24   16   21   31                                                  
CONECT   25   20   22   31                                                  
CONECT   26   17                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29    5   18                                                       
CONECT   30    6   19                                                       
CONECT   31   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0031917
HETATM    1  C1  UNL     1       3.546   4.163  -2.570  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.303   3.774  -2.092  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.964   2.542  -1.556  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.897   1.547  -1.447  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.624   0.270  -0.913  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.726  -0.700  -0.797  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.392  -0.740   0.535  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.664  -0.533   0.704  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.544  -0.238  -0.449  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.259  -0.588   2.054  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.326   0.075  -0.494  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.975  -1.142   0.031  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.842  -2.025   0.110  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.303  -1.384   0.457  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.650  -2.595   0.980  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.203  -3.643   1.126  1.00  0.00           O  
HETATM   17  C14 UNL     1      -1.989  -2.769   1.400  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.871  -1.751   1.273  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.191  -1.915   1.684  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.619  -3.146   2.236  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.544  -0.523   0.749  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.485   0.586   0.602  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.423   0.485  -0.514  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.724   0.519  -0.402  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.370   0.671   0.916  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.604   0.407  -1.606  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.239  -0.338   0.335  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.865   0.812  -0.174  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.356   1.051  -0.585  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.684   2.278  -1.116  1.00  0.00           C  
HETATM   31  O6  UNL     1      -0.289   3.235  -1.198  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.124   4.594  -1.716  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.485   4.967  -3.338  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.170   3.359  -2.998  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.900   1.760  -1.793  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.549  -0.295  -1.485  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.563  -1.685  -1.236  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.801  -0.939   1.415  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.538  -1.040  -1.211  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.614  -0.135  -0.134  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.278   0.741  -0.930  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.215  -0.034   2.128  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.485  -1.668   2.272  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.515  -0.269   2.801  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.123  -3.749   0.918  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.256  -3.720   1.809  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.662  -3.102   2.547  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.013  -3.362   3.142  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.463  -3.966   1.486  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.915   1.558   0.571  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.055   0.669   1.577  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.985   0.371  -1.516  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.899   1.486   1.541  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.352  -0.289   1.433  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.434   1.048   0.804  1.00  0.00           H  
HETATM   56  H25 UNL     1      -7.083   1.382  -1.761  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.958   0.196  -2.502  1.00  0.00           H  
HETATM   58  H27 UNL     1      -7.338  -0.411  -1.522  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.086   4.146  -1.581  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   35
CONECT    5    6   11   11
CONECT    6    7   36   37
CONECT    7    8    8   38
CONECT    8    9   10
CONECT    9   39   40   41
CONECT   10   42   43   44
CONECT   11   12   29
CONECT   12   13   13   14
CONECT   14   15   15   27
CONECT   15   16   17
CONECT   16   45
CONECT   17   18   18   46
CONECT   18   19   21
CONECT   19   20
CONECT   20   47   48   49
CONECT   21   22   27   27
CONECT   22   23   50   51
CONECT   23   24   24   52
CONECT   24   25   26
CONECT   25   53   54   55
CONECT   26   56   57   58
CONECT   27   28
CONECT   28   29
CONECT   29   30   30
CONECT   30   31
CONECT   31   59
END

HMDB0031917
     RDKit          3D
Dulxanthone C
 59 61  0  0  0  0  0  0  0  0999 V2000
    3.5462    4.1630   -2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.7737   -2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    2.5420   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    1.5469   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    0.2701   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.7000   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -0.7403    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -0.5332    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -0.2383   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -0.5877    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    0.0747   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.1419    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.0250    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.3842    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -2.5946    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -3.6426    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.7687    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.7511    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -1.9149    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -3.1459    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.5230    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    0.5865    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.4847   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238    0.5191   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    0.6709    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    0.4071   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.3377    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    0.8119   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.0513   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    2.2784   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    3.2353   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    4.5943   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    4.9666   -3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    3.3588   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.7605   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.2946   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.6855   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -0.9393    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -1.0401   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -0.1348   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    0.7413   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -0.0344    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -1.6680    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -0.2686    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -3.7490    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -3.7199    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -3.1022    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -3.3617    3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -3.9662    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.5580    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.6688    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    0.3712   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    1.4858    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3520   -0.2890    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4341    1.0481    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834    1.3822   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.1959   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3381   -0.4108   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    4.1461   -1.5808 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  3
  8  9  1  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 29 11  1  0
 27 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5-Dihydroxy-3,6-dimethoxy-4,8-diprenylxanthone	HMDB

Chemical Formula

C₂₅H₂₈O₆

Average Molecular Weight

424.4862

Monoisotopic Molecular Weight

424.188588628

IUPAC Name

1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

4178-45-4

SMILES

COC1=C(O)C2=C(C(CC=C(C)C)=C1)C(=O)C1=C(O2)C(CC=C(C)C)=C(OC)C=C1O

InChI Identifier

InChI=1S/C25H28O6/c1-13(2)7-9-15-11-19(30-6)22(27)25-20(15)23(28)21-17(26)12-18(29-5)16(24(21)31-25)10-8-14(3)4/h7-8,11-12,26-27H,9-10H2,1-6H3

InChI Key

ZAAAUPCCIDWPPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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

8-prenylated xanthones

Alternative Parents

Substituents

4-prenylated xanthone
8-prenylated xanthone
Chromone
Anisole
1-hydroxy-2-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

Cell membrane (HMDB: HMDB0031917)

Cellular substructure

Membrane (HMDB: HMDB0031917)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031917)

Source

Endogenous

Endogenous (HMDB: HMDB0031917)

Plant

Plant (HMDB: HMDB0031917)

Exogenous

Food

Food (HMDB: HMDB0031917)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.5e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	4.18	ALOGPS
logP	6.14	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-4.2	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	6	ChemAxon
Refractivity	122.19 m³·mol⁻¹	ChemAxon
Polarizability	47.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.761	31661259
DarkChem	[M-H]-	201.788	31661259
DeepCCS	[M+H]+	202.379	30932474
DeepCCS	[M-H]-	199.983	30932474
DeepCCS	[M-2H]-	232.883	30932474
DeepCCS	[M+Na]+	208.33	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	200.7	32859911
AllCCS	[M+NH4]+	205.7	32859911
AllCCS	[M+Na]+	206.4	32859911
AllCCS	[M-H]-	202.5	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	202.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone C	COC1=C(O)C2=C(C(CC=C(C)C)=C1)C(=O)C1=C(O2)C(CC=C(C)C)=C(OC)C=C1O	5221.8	Standard polar	33892256
Dulxanthone C	COC1=C(O)C2=C(C(CC=C(C)C)=C1)C(=O)C1=C(O2)C(CC=C(C)C)=C(OC)C=C1O	3482.4	Standard non polar	33892256
Dulxanthone C	COC1=C(O)C2=C(C(CC=C(C)C)=C1)C(=O)C1=C(O2)C(CC=C(C)C)=C(OC)C=C1O	3554.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone C,1TMS,isomer #1	COC1=CC(O)=C2C(=O)C3=C(CC=C(C)C)C=C(OC)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C	3450.0	Semi standard non polar	33892256
Dulxanthone C,1TMS,isomer #2	COC1=CC(CC=C(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC)C(CC=C(C)C)=C3OC2=C1O	3444.5	Semi standard non polar	33892256
Dulxanthone C,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(CC=C(C)C)C=C(OC)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C	3356.8	Semi standard non polar	33892256
Dulxanthone C,1TBDMS,isomer #1	COC1=CC(O)=C2C(=O)C3=C(CC=C(C)C)C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C	3662.7	Semi standard non polar	33892256
Dulxanthone C,1TBDMS,isomer #2	COC1=CC(CC=C(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C(CC=C(C)C)=C3OC2=C1O	3654.4	Semi standard non polar	33892256
Dulxanthone C,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(CC=C(C)C)C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C	3806.8	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 - Dulxanthone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0api-1059400000-69a7d1e157f843b67a63	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone C GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-1020190000-4b1671740463dc83960c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone C 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 - Dulxanthone C 10V, Positive-QTOF	splash10-004i-0006900000-419872878dc06efcdb6c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 20V, Positive-QTOF	splash10-014i-1009200000-a612adf048c94266f883	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 40V, Positive-QTOF	splash10-0i29-4229100000-324cdb32048b3ca8172c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 10V, Negative-QTOF	splash10-00di-0000900000-ec26f2973b7185a185eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 20V, Negative-QTOF	splash10-00di-0014900000-c101c94541c081647d90	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 40V, Negative-QTOF	splash10-002r-0649000000-8e625b4aef7840284db6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 10V, Negative-QTOF	splash10-00di-0000900000-32885f87dee8c65329e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 20V, Negative-QTOF	splash10-000i-0009200000-8865e60243305e4f20b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 40V, Negative-QTOF	splash10-0ums-0109100000-1f708f0f27aa44848f34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 10V, Positive-QTOF	splash10-004i-0002900000-6e6e22a0e03abaed6efd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 20V, Positive-QTOF	splash10-00or-0009300000-351e665df43cf07c8b80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone C 40V, Positive-QTOF	splash10-052f-9115100000-74a05784cc1e36473b71	2021-09-23	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

FDB008605

KNApSAcK ID

C00053081

Chemspider ID

8845367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10670015

PDB ID

Not Available

ChEBI ID

175405

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1828671

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 Dulxanthone C (HMDB0031917)

MOL for HMDB0031917 (Dulxanthone C)

3D MOL for HMDB0031917 (Dulxanthone C)

3D SDF for HMDB0031917 (Dulxanthone C)

3D-SDF for HMDB0031917 (Dulxanthone C)

PDB for HMDB0031917 (Dulxanthone C)

3D PDB for HMDB0031917 (Dulxanthone C)

SMILES for HMDB0031917 (Dulxanthone C)

INCHI for HMDB0031917 (Dulxanthone C)

Structure for HMDB0031917 (Dulxanthone C)

3D Structure for HMDB0031917 (Dulxanthone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra