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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:52:00 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034935

Secondary Accession Numbers

HMDB34935

Metabolite Identification

Common Name

Dulxanthone G

Description

Dulxanthone G belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Dulxanthone G has been detected, but not quantified in, fruits. This could make dulxanthone g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dulxanthone G.

Structure

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


  Mrv0541 05061308082D          

 30 33  0  0  0  0            999 V2000
    2.0454    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -0.7752    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
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    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
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    5.7158    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
    6.4302    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
    6.4302   -0.4125    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
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25  3  1  0  0  0  0
 25 11  1  0  0  0  0
 26  4  1  0  0  0  0
 26 12  1  0  0  0  0
 27  5  1  0  0  0  0
 27 18  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
M  END

HMDB0034935
     RDKit          3D
Dulxanthone G
 52 55  0  0  0  0  0  0  0  0999 V2000
   -6.7269    0.8609   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983    0.7549   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.6360   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.6205    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.5055    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    0.4881    3.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    0.5837    3.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.4027    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    0.2826    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.2741    2.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    0.1811    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.0607    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.0332    3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.0370    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -0.0193   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.0987   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.1255   -2.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.1402   -3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    0.1973   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.3120   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    0.4118   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.5299   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.5452   -2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -0.6320   -3.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390   -0.1192   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -0.2413   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.8540   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -1.5691   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.2581    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -0.1630    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.2670   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0581   -0.0765    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749    1.6231    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.7011    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    1.6222    4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    0.0646    4.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.0272    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.0853    3.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.7496   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -1.0115   -4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.6509   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.4459   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.4916   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.8181   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.7253   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2258   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    0.4665   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.5166   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.4044   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -1.6877   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573   -0.3543    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.1800    2.7364 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 22  3  1  0
 21  8  1  0
 19 11  1  0
 30 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 13 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END


  Mrv0541 05061308082D          

 30 33  0  0  0  0            999 V2000
    2.0454    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -0.7752    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
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    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
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    5.7158    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
    6.4302    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
    6.4302   -0.4125    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
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25  3  1  0  0  0  0
 25 11  1  0  0  0  0
 26  4  1  0  0  0  0
 26 12  1  0  0  0  0
 27  5  1  0  0  0  0
 27 18  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034935

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-22(2)8-7-10-15(23)14-16(24)13-11(25-3)9-12(26-4)18(27-5)19(13)29-20(14)21(28-6)17(10)30-22/h7-9,23H,1-6H3

> <INCHI_KEY>
UGQGBKCQHMQDQW-UHFFFAOYSA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.4053

> <EXACT_MASS>
414.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.863588584426886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.576013238

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.940661145070422

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228081830217893

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
109.04339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7,9,10,12-tetramethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034935
     RDKit          3D
Dulxanthone G
 52 55  0  0  0  0  0  0  0  0999 V2000
   -6.7269    0.8609   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983    0.7549   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.6360   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.6205    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.5055    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    0.4881    3.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    0.5837    3.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.4027    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    0.2826    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.2741    2.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    0.1811    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.0607    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.0332    3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.0370    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -0.0193   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.0987   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.1255   -2.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.1402   -3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    0.1973   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.3120   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    0.4118   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.5299   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.5452   -2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -0.6320   -3.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390   -0.1192   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -0.2413   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.8540   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -1.5691   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.2581    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -0.1630    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.2670   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0581   -0.0765    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749    1.6231    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.7011    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    1.6222    4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    0.0646    4.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.0272    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.0853    3.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.7496   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -1.0115   -4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.6509   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.4459   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.4916   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.8181   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.7253   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2258   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    0.4665   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.5166   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.4044   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -1.6877   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573   -0.3543    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.1800    2.7364 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 22  3  1  0
 21  8  1  0
 19 11  1  0
 30 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 13 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  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       3.818   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.808  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   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      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.671   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   10                                                       
CONECT    8    7   22                                                       
CONECT    9   11   12                                                       
CONECT   10    7   15   17                                                  
CONECT   11    9   13   25                                                  
CONECT   12    9   18   26                                                  
CONECT   13   11   16   19                                                  
CONECT   14   15   16   20                                                  
CONECT   15   10   14   23                                                  
CONECT   16   13   14   24                                                  
CONECT   17   10   21   30                                                  
CONECT   18   12   19   27                                                  
CONECT   19   13   18   29                                                  
CONECT   20   14   21   29                                                  
CONECT   21   17   20   28                                                  
CONECT   22    1    2    8   30                                             
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25    3   11                                                       
CONECT   26    4   12                                                       
CONECT   27    5   18                                                       
CONECT   28    6   21                                                       
CONECT   29   19   20                                                       
CONECT   30   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0034935
HETATM    1  C1  UNL     1      -6.727   0.861  -0.421  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.498   0.755  -1.110  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.305   0.636  -0.371  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.306   0.620   1.005  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.158   0.506   1.767  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.137   0.488   3.135  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.269   0.584   3.959  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.964   0.403   1.084  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.751   0.283   1.769  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.810   0.274   2.999  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.426   0.181   1.097  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.646   0.061   1.751  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.780   0.033   3.085  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.796  -0.037   0.972  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.772  -0.019  -0.401  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.577   0.099  -1.044  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.457   0.125  -2.433  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.285  -1.140  -3.075  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.420   0.197  -0.286  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.743   0.312  -0.909  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.895   0.412  -0.294  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.084   0.530  -1.002  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.079   0.545  -2.389  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.186  -0.632  -3.166  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.939  -0.119  -1.129  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.183  -0.241  -0.516  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.142   0.854  -0.968  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.820  -1.569  -0.942  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.185  -0.258   0.956  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.074  -0.163   1.647  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.508   1.267  -1.116  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.058  -0.077   0.039  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.675   1.623   0.411  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.240   0.701   1.530  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.620   1.622   4.099  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.129   0.065   4.937  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.120   0.027   3.468  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.130   0.085   3.795  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.545  -1.750  -2.522  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.013  -1.011  -4.139  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.285  -1.651  -2.994  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.629  -0.446  -4.117  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.727  -1.492  -2.624  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.256  -0.818  -3.410  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.084   1.725  -0.288  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.876   1.226  -1.978  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.184   0.466  -0.989  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.896  -1.517  -0.668  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.348  -2.404  -0.408  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.730  -1.688  -2.032  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.157  -0.354   1.500  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.125  -0.180   2.736  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   34
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   35   36   37
CONECT    8    9   21
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   14
CONECT   13   38
CONECT   14   15   15   30
CONECT   15   16   25
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   39   40   41
CONECT   19   20
CONECT   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   24
CONECT   24   42   43   44
CONECT   25   26
CONECT   26   27   28   29
CONECT   27   45   46   47
CONECT   28   48   49   50
CONECT   29   30   30   51
CONECT   30   52
END

HMDB0034935
     RDKit          3D
Dulxanthone G
 52 55  0  0  0  0  0  0  0  0999 V2000
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   -5.4983    0.7549   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.6360   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.6205    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.5055    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    0.4881    3.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    0.5837    3.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.4027    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    0.2826    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.2741    2.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    0.1811    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.0607    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.0332    3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.0370    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -0.0193   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.0987   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.1255   -2.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.1402   -3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    0.1973   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.3120   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    0.4118   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.5299   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.5452   -2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -0.6320   -3.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390   -0.1192   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -0.2413   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.8540   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -1.5691   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.2581    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -0.1630    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.2670   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0581   -0.0765    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749    1.6231    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.7011    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    1.6222    4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    0.0646    4.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.0272    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.0853    3.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.7496   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -1.0115   -4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.6509   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.4459   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.4916   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.8181   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.7253   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2258   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    0.4665   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.5166   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.4044   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -1.6877   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573   -0.3543    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.1800    2.7364 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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 22  3  1  0
 21  8  1  0
 19 11  1  0
 30 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 13 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₈

Average Molecular Weight

414.4053

Monoisotopic Molecular Weight

414.13146768

IUPAC Name

5-hydroxy-7,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

Traditional Name

5-hydroxy-7,9,10,12-tetramethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one

CAS Registry Number

263249-33-8

SMILES

COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1O

InChI Identifier

InChI=1S/C22H22O8/c1-22(2)8-7-10-15(23)14-16(24)13-11(25-3)9-12(26-4)18(27-5)19(13)29-20(14)21(28-6)17(10)30-22/h7-9,23H,1-6H3

InChI Key

UGQGBKCQHMQDQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034935)
Cell membrane (HMDB: HMDB0034935)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034935)

Source

Exogenous

Exogenous (HMDB: HMDB0034935)

Food

Food (HMDB: HMDB0034935)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034935)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034935)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182.5 - 184 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.012 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	0.019 g/L	ALOGPS
logP	3.3	ALOGPS
logP	3.58	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.04 m³·mol⁻¹	ChemAxon
Polarizability	42.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.461	31661259
DarkChem	[M-H]-	194.545	31661259
DeepCCS	[M+H]+	190.836	30932474
DeepCCS	[M-H]-	188.44	30932474
DeepCCS	[M-2H]-	222.139	30932474
DeepCCS	[M+Na]+	197.213	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	193.5	32859911
AllCCS	[M+NH4]+	198.8	32859911
AllCCS	[M+Na]+	199.5	32859911
AllCCS	[M-H]-	203.2	32859911
AllCCS	[M+Na-2H]-	203.2	32859911
AllCCS	[M+HCOO]-	203.4	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. Predicted by Afia on May 17, 2022.	7.26 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8009 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2854.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	184.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	581.4 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	630.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	217.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1153.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	434.3 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	1259.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	242.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	411.9 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone G	COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1O	4652.0	Standard polar	33892256
Dulxanthone G	COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1O	3299.8	Standard non polar	33892256
Dulxanthone G	COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1O	3405.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone G,1TMS,isomer #1	COC1=CC(OC)=C2C(=O)C3=C(O[Si](C)(C)C)C4=C(OC(C)(C)C=C4)C(OC)=C3OC2=C1OC	3196.0	Semi standard non polar	33892256
Dulxanthone G,1TBDMS,isomer #1	COC1=CC(OC)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(OC(C)(C)C=C4)C(OC)=C3OC2=C1OC	3402.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone G GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0119000000-2c7fcdaa0c69c8eb72a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone G GC-MS (1 TMS) - 70eV, Positive	splash10-00di-1020900000-f822a74dc97bcb69b623	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone G 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 G 10V, Positive-QTOF	splash10-014i-0000900000-6419cecfc1de06ebfe47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 20V, Positive-QTOF	splash10-014i-0004900000-296793280dc6bd51261a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 40V, Positive-QTOF	splash10-066r-2009000000-d5ff465590ee5f5cbaf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 10V, Negative-QTOF	splash10-03di-0000900000-b9f881234505b7cebe02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 20V, Negative-QTOF	splash10-03di-0004900000-7be0236040dbeed55ae2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 40V, Negative-QTOF	splash10-014i-0009000000-d04981cb70acc216570c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 10V, Positive-QTOF	splash10-014i-0000900000-75a47bd9cca39a5bd6c5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 20V, Positive-QTOF	splash10-014i-0002900000-7993181f530efd6fbb64	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 40V, Positive-QTOF	splash10-0a4i-0009000000-57926d96ebe849e8dc6c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 10V, Negative-QTOF	splash10-03di-0000900000-d922f1a2e2b71bb5cdce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 20V, Negative-QTOF	splash10-03di-0000900000-4dcd647e5b34d39945ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone G 40V, Negative-QTOF	splash10-00kf-0009000000-5c5800e1f0a25d37385c	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

FDB013527

KNApSAcK ID

C00046723

Chemspider ID

9970717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11796045

PDB ID

Not Available

ChEBI ID

176037

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1846471

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 G (HMDB0034935)

MOL for HMDB0034935 (Dulxanthone G)

3D MOL for HMDB0034935 (Dulxanthone G)

3D SDF for HMDB0034935 (Dulxanthone G)

3D-SDF for HMDB0034935 (Dulxanthone G)

PDB for HMDB0034935 (Dulxanthone G)

3D PDB for HMDB0034935 (Dulxanthone G)

SMILES for HMDB0034935 (Dulxanthone G)

INCHI for HMDB0034935 (Dulxanthone G)

Structure for HMDB0034935 (Dulxanthone G)

3D Structure for HMDB0034935 (Dulxanthone G)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra