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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:50:32 UTC

Update Date

2022-03-07 02:54:16 UTC

HMDB ID

HMDB0034914

Secondary Accession Numbers

HMDB34914

Metabolite Identification

Common Name

Dulxanthone F

Description

Dulxanthone F 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 F has been detected, but not quantified in, fruits. This could make dulxanthone F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dulxanthone F.

Structure

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


  Mrv0541 05061308082D          

 28 31  0  0  0  0            999 V2000
    7.2427    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.4623    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24  3  1  0  0  0  0
 24 12  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26  5  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0034914
     RDKit          3D
Dulxanthone F
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4197   -3.7601    4.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -3.5588    3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -2.4522    2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -1.4154    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -0.3340    1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    0.6996    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    0.8353    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -0.3090    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.7646    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    1.6851    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.7539   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.8288   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    2.8410   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    1.8234   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.7807   -1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.2733   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -0.3081   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.3344    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.3355    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   -2.4092    1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -3.4501    2.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -3.4754    2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    0.7943   -2.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    1.8290   -3.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    1.2245   -4.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    2.4733   -3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.9149   -3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    2.9166   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -3.5753    5.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -4.8610    4.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -3.2183    4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -1.4393    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    0.3774    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    0.3518    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.9105    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    3.6709   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.0761   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -2.6261    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -4.4287    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -3.3987    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.0337   -5.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.8302   -5.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.4717   -4.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    3.4024   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    2.6063   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    1.7140   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    3.7562   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    3.7492   -2.9922 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  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 20  3  1  0
 19  8  1  0
 17 11  1  0
 28 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 13 36  1  0
 16 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061308082D          

 28 31  0  0  0  0            999 V2000
    7.2427    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.4623    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24  3  1  0  0  0  0
 24 12  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26  5  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034914

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-21(2)7-6-10-11(28-21)8-13-15(17(10)22)18(23)16-12(24-3)9-14(25-4)19(26-5)20(16)27-13/h6-9,22H,1-5H3

> <INCHI_KEY>
JWMHGOJQVCHOPS-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08202177938905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.733684503666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398994346418512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304952136010731

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
102.58019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034914
     RDKit          3D
Dulxanthone F
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4197   -3.7601    4.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -3.5588    3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -2.4522    2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -1.4154    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -0.3340    1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    0.6996    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    0.8353    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -0.3090    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.7646    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    1.6851    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.7539   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.8288   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    2.8410   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    1.8234   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.7807   -1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.2733   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -0.3081   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.3344    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.3355    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   -2.4092    1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -3.4501    2.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -3.4754    2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    0.7943   -2.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    1.8290   -3.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    1.2245   -4.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    2.4733   -3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.9149   -3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    2.9166   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -3.5753    5.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -4.8610    4.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -3.2183    4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -1.4393    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    0.3774    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    0.3518    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.9105    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    3.6709   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.0761   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -2.6261    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -4.4287    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -3.3987    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.0337   -5.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.8302   -5.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.4717   -4.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    3.4024   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    2.6063   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    1.7140   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    3.7562   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    3.7492   -2.9922 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  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 20  3  1  0
 19  8  1  0
 17 11  1  0
 28 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 13 36  1  0
 16 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.520   2.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.530   0.863   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   10                                                       
CONECT    7    6   21                                                       
CONECT    8   11   13                                                       
CONECT    9   12   14                                                       
CONECT   10    6   11   17                                                  
CONECT   11    8   10   28                                                  
CONECT   12    9   16   24                                                  
CONECT   13    8   15   27                                                  
CONECT   14    9   19   25                                                  
CONECT   15   13   17   18                                                  
CONECT   16   12   18   20                                                  
CONECT   17   10   15   22                                                  
CONECT   18   15   16   23                                                  
CONECT   19   14   20   26                                                  
CONECT   20   16   19   27                                                  
CONECT   21    1    2    7   28                                             
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24    3   12                                                       
CONECT   25    4   14                                                       
CONECT   26    5   19                                                       
CONECT   27   13   20                                                       
CONECT   28   11   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0034914
HETATM    1  C1  UNL     1      -3.420  -3.760   4.398  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.306  -3.559   3.565  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.154  -2.452   2.768  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.076  -1.415   2.697  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.841  -0.334   1.862  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.733   0.700   1.774  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.940   0.835   2.458  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.690  -0.309   1.114  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.463   0.765   0.288  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.311   1.685   0.243  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.288   0.754  -0.454  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.052   1.829  -1.287  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.970   2.841  -1.344  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.128   1.823  -2.034  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.015   0.781  -1.937  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.724  -0.273  -1.083  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.572  -0.308  -0.327  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.357  -1.334   0.460  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.755  -1.336   1.169  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.989  -2.409   1.999  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.076  -3.450   2.077  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.998  -3.475   2.999  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.178   0.794  -2.686  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.504   1.829  -3.560  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.779   1.224  -4.937  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.846   2.473  -3.166  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.537   2.915  -3.631  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.432   2.917  -2.925  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.162  -3.575   5.468  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.690  -4.861   4.360  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.320  -3.218   4.121  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.965  -1.439   3.280  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.869   0.377   3.448  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.741   0.352   1.835  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.219   1.910   2.490  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.961   3.671  -1.878  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.468  -1.076  -1.046  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.708  -2.626   2.806  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.553  -4.429   2.842  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.666  -3.399   4.052  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.222   2.034  -5.573  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.859   0.830  -5.406  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.578   0.472  -4.798  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.002   3.402  -3.722  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.828   2.606  -2.064  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.617   1.714  -3.445  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.710   3.756  -4.278  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.709   3.749  -2.992  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   32
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   33   34   35
CONECT    8    9   19
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   36
CONECT   14   15   15   28
CONECT   15   16   23
CONECT   16   17   17   37
CONECT   17   18
CONECT   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   22
CONECT   22   38   39   40
CONECT   23   24
CONECT   24   25   26   27
CONECT   25   41   42   43
CONECT   26   44   45   46
CONECT   27   28   28   47
CONECT   28   48
END

HMDB0034914
     RDKit          3D
Dulxanthone F
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4197   -3.7601    4.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -3.5588    3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -2.4522    2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -1.4154    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -0.3340    1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    0.6996    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    0.8353    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -0.3090    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.7646    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    1.6851    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    0.7539   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.8288   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    2.8410   -1.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    1.8234   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.7807   -1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.2733   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -0.3081   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.3344    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.3355    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890   -2.4092    1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -3.4501    2.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -3.4754    2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    0.7943   -2.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    1.8290   -3.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    1.2245   -4.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    2.4733   -3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.9149   -3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    2.9166   -2.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -3.5753    5.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -4.8610    4.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -3.2183    4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -1.4393    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    0.3774    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    0.3518    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.9105    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    3.6709   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.0761   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -2.6261    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -4.4287    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -3.3987    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.0337   -5.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.8302   -5.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.4717   -4.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    3.4024   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    2.6063   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    1.7140   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    3.7562   -4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    3.7492   -2.9922 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  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 20  3  1  0
 19  8  1  0
 17 11  1  0
 28 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 13 36  1  0
 16 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-7,9,10-trimethoxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one	HMDB

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

IUPAC Name

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

Traditional Name

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

CAS Registry Number

263249-30-5

SMILES

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

InChI Identifier

InChI=1S/C21H20O7/c1-21(2)7-6-10-11(28-21)8-13-15(17(10)22)18(23)16-12(24-3)9-14(25-4)19(26-5)20(16)27-13/h6-9,22H,1-5H3

InChI Key

JWMHGOJQVCHOPS-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
1-hydroxy-4-unsubstituted benzenoid
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

Cell membrane (HMDB: HMDB0034914)

Cellular substructure

Membrane (HMDB: HMDB0034914)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034914)

Source

Exogenous

Food

Food (HMDB: HMDB0034914)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034914)

Not Available

Nutrient (HMDB: HMDB0034914)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	152 - 153 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.021 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	0.016 g/L	ALOGPS
logP	3.68	ALOGPS
logP	3.73	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.58 m³·mol⁻¹	ChemAxon
Polarizability	40.08 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]+	189.485	31661259
DarkChem	[M-H]-	191.534	31661259
DeepCCS	[M+H]+	184.697	30932474
DeepCCS	[M-H]-	182.339	30932474
DeepCCS	[M-2H]-	216.197	30932474
DeepCCS	[M+Na]+	191.408	30932474
AllCCS	[M+H]+	189.6	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	195.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone F	COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	4455.1	Standard polar	33892256
Dulxanthone F	COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	3254.1	Standard non polar	33892256
Dulxanthone F	COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	3315.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone F,1TMS,isomer #1	COC1=CC(OC)=C2C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3OC2=C1OC)OC(C)(C)C=C4	3135.5	Semi standard non polar	33892256
Dulxanthone F,1TBDMS,isomer #1	COC1=CC(OC)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3OC2=C1OC)OC(C)(C)C=C4	3348.6	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 - Dulxanthone F GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0129000000-5ae83bbb8beb935512bc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone F GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2021900000-c75b14e22d51a7674acf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone F 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 F 10V, Positive-QTOF	splash10-000i-0009000000-12360167bd2c0a5ea7ca	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 20V, Positive-QTOF	splash10-000i-1009000000-f31de463badd7c23f2b4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 40V, Positive-QTOF	splash10-0hk9-4029000000-b5f2f4bccbf01f39b423	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 10V, Negative-QTOF	splash10-001i-0009000000-ed33bc1aad280ed91ec1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 20V, Negative-QTOF	splash10-001i-0009000000-5623896111757d680b69	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 40V, Negative-QTOF	splash10-00kb-0095000000-54a61738269675bbca5d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 10V, Negative-QTOF	splash10-001i-0009000000-d07d1bbe498d0feb188e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 20V, Negative-QTOF	splash10-001i-0009000000-11fafa20a84987aaeac1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 40V, Negative-QTOF	splash10-03dr-0009000000-de648218ff56bde8fafd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 10V, Positive-QTOF	splash10-000i-0009000000-97ce302200d2a34352d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 20V, Positive-QTOF	splash10-000i-0009000000-22eb3fd9e32436fcfe4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone F 40V, Positive-QTOF	splash10-00or-0029000000-66dc0e217135da60c5e5	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

FDB013497

KNApSAcK ID

C00046722

Chemspider ID

8675619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10500218

PDB ID

Not Available

ChEBI ID

175893

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1846321

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 F (HMDB0034914)

MOL for HMDB0034914 (Dulxanthone F)

3D MOL for HMDB0034914 (Dulxanthone F)

3D SDF for HMDB0034914 (Dulxanthone F)

3D-SDF for HMDB0034914 (Dulxanthone F)

PDB for HMDB0034914 (Dulxanthone F)

3D PDB for HMDB0034914 (Dulxanthone F)

SMILES for HMDB0034914 (Dulxanthone F)

INCHI for HMDB0034914 (Dulxanthone F)

Structure for HMDB0034914 (Dulxanthone F)

3D Structure for HMDB0034914 (Dulxanthone F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra