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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:48:18 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034030

Secondary Accession Numbers

HMDB34030

Metabolite Identification

Common Name

Dulxanthone E

Description

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

Structure

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


  Mrv0541 05061307312D          

 29 32  0  0  0  0            999 V2000
    9.3861    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   -0.7752    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8592    1.2375    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
    7.1447    0.8250    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
    5.7158    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    6.4302   -0.4125    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 21 18  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 10  1  0  0  0  0
 23 15  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  4  1  0  0  0  0
 25 16  1  0  0  0  0
 26  5  1  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0034030
     RDKit          3D
Dulxanthone E
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.3971   -1.5257   -4.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -1.3571   -3.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.5567   -3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -2.8457   -3.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -3.0599   -2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -2.0408   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.2319   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -3.3913   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -1.1620   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -1.3238    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.5880    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -2.8298   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.2460    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    0.9880    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    1.2018    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    2.4416    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    2.6997    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    0.1066   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.2314   -0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.7729   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -0.5422   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    0.7178   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    1.6264   -3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.0483    2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.9650    2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.8635    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    2.3340    4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.5858    3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.4442    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -1.7688   -4.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -0.7051   -5.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215   -2.4335   -5.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -3.6455   -3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -4.0678   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -3.8983   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -2.4814    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -2.2603   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.7795    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    3.1783    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    3.3773    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.3698   -4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    1.6563   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    2.6682   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.4805    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    3.9064    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    2.7451    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    3.4264    4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    1.7781    5.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    1.9443    4.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.4538    3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -1.3956    2.4945 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 21  3  1  0
 20  6  1  0
 18  9  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv0541 05061307312D          

 29 32  0  0  0  0            999 V2000
    9.3861    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   -0.7752    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8592    1.2375    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
    7.1447    0.8250    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
    5.7158    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    6.4302   -0.4125    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 21 18  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 10  1  0  0  0  0
 23 15  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  4  1  0  0  0  0
 25 16  1  0  0  0  0
 26  5  1  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034030

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O7/c1-22(2)10-9-12-16(25-4)14-15(23)11-7-8-13(24-3)19(26-5)17(11)28-20(14)21(27-6)18(12)29-22/h7-10H,1-6H3

> <INCHI_KEY>
DLIXREHRECIYQJ-UHFFFAOYSA-N

> <FORMULA>
C22H22O7

> <MOLECULAR_WEIGHT>
398.4059

> <EXACT_MASS>
398.136553058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.90527330752725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.2295785596666655

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.251470985411691

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
107.06249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034030
     RDKit          3D
Dulxanthone E
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.3971   -1.5257   -4.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -1.3571   -3.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.5567   -3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -2.8457   -3.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -3.0599   -2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -2.0408   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.2319   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -3.3913   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -1.1620   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -1.3238    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.5880    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -2.8298   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.2460    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    0.9880    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    1.2018    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    2.4416    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    2.6997    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    0.1066   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.2314   -0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.7729   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -0.5422   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    0.7178   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    1.6264   -3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.0483    2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.9650    2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.8635    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    2.3340    4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.5858    3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.4442    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -1.7688   -4.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -0.7051   -5.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215   -2.4335   -5.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -3.6455   -3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -4.0678   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -3.8983   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -2.4814    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -2.2603   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.7795    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    3.1783    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    3.3773    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.3698   -4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    1.6563   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    2.6682   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.4805    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    3.9064    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    2.7451    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    3.4264    4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    1.7781    5.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    1.9443    4.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.4538    3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -1.3956    2.4945 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 21  3  1  0
 20  6  1  0
 18  9  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  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      17.521   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.531  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -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      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   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      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   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      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   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       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8   11                                                       
CONECT    8    7   13                                                       
CONECT    9   10   12                                                       
CONECT   10    9   22                                                       
CONECT   11    7   15   17                                                  
CONECT   12    9   16   18                                                  
CONECT   13    8   19   24                                                  
CONECT   14   15   16   20                                                  
CONECT   15   11   14   23                                                  
CONECT   16   12   14   25                                                  
CONECT   17   11   19   28                                                  
CONECT   18   12   21   29                                                  
CONECT   19   13   17   26                                                  
CONECT   20   14   21   28                                                  
CONECT   21   18   20   27                                                  
CONECT   22    1    2   10   29                                             
CONECT   23   15                                                            
CONECT   24    3   13                                                       
CONECT   25    4   16                                                       
CONECT   26    5   19                                                       
CONECT   27    6   21                                                       
CONECT   28   17   20                                                       
CONECT   29   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0034030
HETATM    1  C1  UNL     1      -5.397  -1.526  -4.779  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.435  -1.357  -3.959  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.412  -1.557  -3.196  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.832  -2.846  -3.108  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.752  -3.060  -2.306  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.187  -2.041  -1.555  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.095  -2.232  -0.739  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.430  -3.391  -0.657  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.398  -1.162  -0.033  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.473  -1.324   0.781  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.054  -2.588   0.875  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.097  -2.830  -0.080  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.989  -0.246   1.511  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.386   0.988   1.388  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.296   1.202   0.576  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.337   2.442   0.431  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.408   2.700   1.324  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.187   0.107  -0.130  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.209   0.231  -0.911  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.715  -0.773  -1.609  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.803  -0.542  -2.412  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.339   0.718  -2.473  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.859   1.626  -3.443  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.915   2.048   2.123  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.022   1.965   2.982  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.123   2.863   2.455  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.592   2.334   4.382  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.604   0.586   3.052  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.139  -0.444   2.378  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.397  -1.769  -4.274  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.620  -0.705  -5.543  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.321  -2.434  -5.488  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.258  -3.646  -3.687  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.306  -4.068  -2.240  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.112  -3.898  -0.306  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.021  -2.481   0.392  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.917  -2.260  -1.018  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.816   1.779   1.764  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.231   3.178   0.731  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.159   3.377   2.142  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.246   1.370  -4.468  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.766   1.656  -3.505  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.216   2.668  -3.264  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.078   2.481   2.881  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.947   3.906   2.774  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.145   2.745   1.356  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.685   3.426   4.513  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.225   1.778   5.116  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.568   1.944   4.533  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.457   0.454   3.706  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.630  -1.396   2.494  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   20
CONECT    7    8    8    9
CONECT    9   10   10   18
CONECT   10   11   13
CONECT   11   12
CONECT   12   35   36   37
CONECT   13   14   14   29
CONECT   14   15   24
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   38   39   40
CONECT   18   19
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   23
CONECT   23   41   42   43
CONECT   24   25
CONECT   25   26   27   28
CONECT   26   44   45   46
CONECT   27   47   48   49
CONECT   28   29   29   50
CONECT   29   51
END

HMDB0034030
     RDKit          3D
Dulxanthone E
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.3971   -1.5257   -4.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -1.3571   -3.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.5567   -3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -2.8457   -3.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -3.0599   -2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -2.0408   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.2319   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -3.3913   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -1.1620   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -1.3238    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.5880    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -2.8298   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.2460    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    0.9880    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    1.2018    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    2.4416    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    2.6997    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    0.1066   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.2314   -0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.7729   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -0.5422   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    0.7178   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    1.6264   -3.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.0483    2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.9650    2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.8635    2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    2.3340    4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.5858    3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.4442    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -1.7688   -4.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -0.7051   -5.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3215   -2.4335   -5.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -3.6455   -3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -4.0678   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -3.8983   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -2.4814    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -2.2603   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.7795    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    3.1783    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    3.3773    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.3698   -4.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    1.6563   -3.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    2.6682   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.4805    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    3.9064    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    2.7451    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    3.4264    4.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    1.7781    5.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    1.9443    4.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.4538    3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -1.3956    2.4945 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 21  3  1  0
 20  6  1  0
 18  9  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₇

Average Molecular Weight

398.4059

Monoisotopic Molecular Weight

398.136553058

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC

InChI Identifier

InChI=1S/C22H22O7/c1-22(2)10-9-12-16(25-4)14-15(23)11-7-8-13(24-3)19(26-5)17(11)28-20(14)21(27-6)18(12)29-22/h7-10H,1-6H3

InChI Key

DLIXREHRECIYQJ-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
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034030)
Cell membrane (HMDB: HMDB0034030)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034030)

Source

Exogenous

Exogenous (HMDB: HMDB0034030)

Food

Food (HMDB: HMDB0034030)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034030)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034030)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 - 192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.23	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.06 m³·mol⁻¹	ChemAxon
Polarizability	41.91 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]+	191.266	31661259
DarkChem	[M-H]-	189.81	31661259
DeepCCS	[M+H]+	191.485	30932474
DeepCCS	[M-H]-	189.089	30932474
DeepCCS	[M-2H]-	222.373	30932474
DeepCCS	[M+Na]+	197.525	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.6	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	200.4	32859911
AllCCS	[M+HCOO]-	200.4	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.	7.34 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1914 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2453.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	522.7 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	523.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	305.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1065.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	414.4 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	1131.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	290.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	468.9 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone E	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC	4445.2	Standard polar	33892256
Dulxanthone E	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC	3221.1	Standard non polar	33892256
Dulxanthone E	COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC	3222.8	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 E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fsi-0309000000-5035656e02b76e8bc1ed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone E GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone E 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 E 10V, Positive-QTOF	splash10-0002-0009000000-fe026a9ab48b1261dd14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 20V, Positive-QTOF	splash10-0002-0009000000-03d4ca97c2971810c4a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 40V, Positive-QTOF	splash10-05ox-2009000000-f11da95b00b005b6e51b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 10V, Negative-QTOF	splash10-0002-0009000000-9a553345435463e834ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 20V, Negative-QTOF	splash10-0002-0009000000-30ddbffaea5f297cb227	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 40V, Negative-QTOF	splash10-0fr2-0079000000-f30ce51329b25773232a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 10V, Negative-QTOF	splash10-0002-0009000000-3c22c6271793cad5ce2e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 20V, Negative-QTOF	splash10-0002-0009000000-6004181721f455803e26	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 40V, Negative-QTOF	splash10-004i-0009000000-00497b8e154afced5ac8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 10V, Positive-QTOF	splash10-0002-0009000000-cd69ff5f4ffaf95d0ec2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 20V, Positive-QTOF	splash10-0002-0009000000-cd69ff5f4ffaf95d0ec2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone E 40V, Positive-QTOF	splash10-053r-0009000000-950150fcd32bbebf883b	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

FDB012269

KNApSAcK ID

C00039053

Chemspider ID

9969807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11795135

PDB ID

Not Available

ChEBI ID

172634

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Dulxanthone E (HMDB0034030)

MOL for HMDB0034030 (Dulxanthone E)

3D MOL for HMDB0034030 (Dulxanthone E)

3D SDF for HMDB0034030 (Dulxanthone E)

3D-SDF for HMDB0034030 (Dulxanthone E)

PDB for HMDB0034030 (Dulxanthone E)

3D PDB for HMDB0034030 (Dulxanthone E)

SMILES for HMDB0034030 (Dulxanthone E)

INCHI for HMDB0034030 (Dulxanthone E)

Structure for HMDB0034030 (Dulxanthone E)

3D Structure for HMDB0034030 (Dulxanthone E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra