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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:04 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031992

Secondary Accession Numbers

HMDB31992

Metabolite Identification

Common Name

Dulxanthone A

Description

Dulxanthone A belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on Dulxanthone A.

Structure

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

HMDB0031992
     RDKit          3D
Dulxanthone A
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.0485   -4.3345   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -3.1266   -0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -2.3825   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -2.9015    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -2.1943    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.6362    3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.9958    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.2892    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -0.7081    3.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.8927    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.6683    2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    2.8255    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.3437    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    4.4775    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.5418    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.0011   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    1.3584    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.6405   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.4944    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -1.1924   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.5714   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.0894   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.6701   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.1609   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    2.0761   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -4.9613   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -4.9571    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -4.1608   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -3.8161    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -3.5050    3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    1.2618    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    3.4160    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    5.1596   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    3.8750   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    0.0290   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.4420   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.2435   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -0.7117   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.9179   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    0.5562   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    2.8004   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    2.1579   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    2.3754   -1.6464 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 19  7  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END


  Mrv0541 05061306172D          

 25 27  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    0.0000    0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031992

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
RSXHTPBQFVJEBZ-UHFFFAOYSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.3426

> <EXACT_MASS>
342.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.407003342055674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.269839989000001

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.528500087480525

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.544357893335891

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232462614824009

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
93.46499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031992
     RDKit          3D
Dulxanthone A
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.0485   -4.3345   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -3.1266   -0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -2.3825   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -2.9015    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -2.1943    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.6362    3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.9958    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.2892    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -0.7081    3.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.8927    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.6683    2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    2.8255    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.3437    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    4.4775    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.5418    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.0011   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    1.3584    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.6405   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.4944    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -1.1924   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.5714   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.0894   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.6701   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.1609   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    2.0761   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -4.9613   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -4.9571    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -4.1608   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -3.8161    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -3.5050    3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    1.2618    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    3.4160    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    5.1596   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    3.8750   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    0.0290   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.4420   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.2435   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -0.7117   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.9179   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    0.5562   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    2.8004   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    2.1579   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    2.3754   -1.6464 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 19  7  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   24                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8   13   14                                                       
CONECT    9    1    2    4                                                  
CONECT   10    5   14   18                                                  
CONECT   11    6   16   19                                                  
CONECT   12    7   17   20                                                  
CONECT   13    8   15   21                                                  
CONECT   14    8   10   24                                                  
CONECT   15   13   16   18                                                  
CONECT   16   11   15   22                                                  
CONECT   17   12   19   23                                                  
CONECT   18   10   15   25                                                  
CONECT   19   11   17   25                                                  
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24    3   14                                                       
CONECT   25   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0031992
HETATM    1  C1  UNL     1      -2.048  -4.335  -0.661  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.463  -3.127  -0.971  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.606  -2.383  -0.161  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.303  -2.901   1.078  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.563  -2.194   1.942  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.911  -2.636   3.187  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.073  -0.996   1.488  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.942  -0.289   2.337  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.256  -0.708   3.463  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.424   0.893   1.836  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.301   1.668   2.594  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.765   2.825   2.076  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.470   3.344   0.858  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.912   4.478   0.322  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.561   2.542   0.066  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.216   3.001  -1.177  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.089   1.358   0.599  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.250   0.641  -0.177  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.765  -0.494   0.258  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.091  -1.192  -0.589  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.476  -0.571  -1.918  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.711   0.089  -1.836  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.796   0.670  -1.763  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.990  -0.161  -1.239  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.162   2.076  -2.093  1.00  0.00           C  
HETATM   26  H1  UNL     1      -2.246  -4.961  -1.589  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.511  -4.957   0.072  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.097  -4.161  -0.277  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.665  -3.816   1.486  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.578  -3.505   3.603  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.545   1.262   3.563  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.460   3.416   2.702  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.055   5.160  -0.250  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.583   3.875  -1.519  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.405   0.029  -2.207  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.446  -1.442  -2.670  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.148   1.243  -2.440  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.440  -0.712  -2.077  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.589  -0.918  -0.523  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.639   0.556  -0.720  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.354   2.800  -1.811  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.227   2.158  -3.214  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.118   2.375  -1.646  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   29
CONECT    5    6    7    7
CONECT    6   30
CONECT    7    8   19
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   15
CONECT   14   33
CONECT   15   16   17   17
CONECT   16   34
CONECT   17   18
CONECT   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   35   36
CONECT   22   23   23   37
CONECT   23   24   25
CONECT   24   38   39   40
CONECT   25   41   42   43
END

HMDB0031992
     RDKit          3D
Dulxanthone A
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.0485   -4.3345   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -3.1266   -0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -2.3825   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -2.9015    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -2.1943    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.6362    3.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.9958    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.2892    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -0.7081    3.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.8927    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    1.6683    2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    2.8255    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.3437    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    4.4775    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.5418    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    3.0011   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    1.3584    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.6405   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.4944    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -1.1924   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.5714   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.0894   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.6701   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.1609   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    2.0761   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -4.9613   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -4.9571    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -4.1608   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -3.8161    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -3.5050    3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    1.2618    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    3.4160    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    5.1596   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    3.8750   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    0.0290   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.4420   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.2435   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -0.7117   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.9179   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    0.5562   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    2.8004   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    2.1579   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    2.3754   -1.6464 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 19  7  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5,6-Trihydroxy-3-methoxy-4-prenylxanthone	HMDB

Chemical Formula

C₁₉H₁₈O₆

Average Molecular Weight

342.3426

Monoisotopic Molecular Weight

342.110338308

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

RSXHTPBQFVJEBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

4-prenylated xanthones

Alternative Parents

Substituents

4-prenylated xanthone
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031992)
Cell membrane (HMDB: HMDB0031992)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031992)

Source

Endogenous

Endogenous (HMDB: HMDB0031992)

Plant

Plant (HMDB: HMDB0031992)

Exogenous

Food

Food (HMDB: HMDB0031992)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031992)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.41	ALOGPS
logP	4.27	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.46 m³·mol⁻¹	ChemAxon
Polarizability	35.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.743	31661259
DarkChem	[M-H]-	178.971	31661259
DeepCCS	[M+H]+	187.129	30932474
DeepCCS	[M-H]-	184.771	30932474
DeepCCS	[M-2H]-	218.446	30932474
DeepCCS	[M+Na]+	193.874	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.3	32859911
AllCCS	[M-H]-	181.4	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	180.3	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.	7.72 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7978 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2591.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	282.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	668.5 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	707.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1093.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	547.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1540.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	461.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	311.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	264.6 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	15.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone A	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C(O)=C(O)C=C1	4599.0	Standard polar	33892256
Dulxanthone A	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C(O)=C(O)C=C1	3274.5	Standard non polar	33892256
Dulxanthone A	COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C(O)=C(O)C=C1	3177.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dulxanthone A,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(O)=C3OC2=C1CC=C(C)C	3226.8	Semi standard non polar	33892256
Dulxanthone A,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C	3178.3	Semi standard non polar	33892256
Dulxanthone A,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3OC2=C1CC=C(C)C	3244.6	Semi standard non polar	33892256
Dulxanthone A,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3OC2=C1CC=C(C)C	3141.8	Semi standard non polar	33892256
Dulxanthone A,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C	3107.0	Semi standard non polar	33892256
Dulxanthone A,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C	3090.5	Semi standard non polar	33892256
Dulxanthone A,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C	3064.2	Semi standard non polar	33892256
Dulxanthone A,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(O)=C3OC2=C1CC=C(C)C	3453.8	Semi standard non polar	33892256
Dulxanthone A,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C	3410.5	Semi standard non polar	33892256
Dulxanthone A,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC2=C1CC=C(C)C	3465.1	Semi standard non polar	33892256
Dulxanthone A,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC2=C1CC=C(C)C	3633.3	Semi standard non polar	33892256
Dulxanthone A,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C	3586.1	Semi standard non polar	33892256
Dulxanthone A,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C	3556.2	Semi standard non polar	33892256
Dulxanthone A,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C	3725.8	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-1069000000-fca991e0ffeb2a497b91	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone A GC-MS (3 TMS) - 70eV, Positive	splash10-0006-2030490000-6a6aaef61e07c66cb38f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dulxanthone A 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 A 10V, Positive-QTOF	splash10-0006-0019000000-52df77bf085ff6f928d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 20V, Positive-QTOF	splash10-00ku-4079000000-f0f55d23876ced20801d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 40V, Positive-QTOF	splash10-0ldi-8491000000-481cab0653723c6f9f8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 10V, Negative-QTOF	splash10-0006-0009000000-d397ec0477affea3428f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 20V, Negative-QTOF	splash10-0006-0039000000-416617be3d4f350f4b42	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 40V, Negative-QTOF	splash10-0a4i-1931000000-a0ab99db961e1bd807fc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 10V, Negative-QTOF	splash10-0006-0009000000-edf2ae836bcd1598e9ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 20V, Negative-QTOF	splash10-0006-0009000000-0b3cd44c60e632dc5d98	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 40V, Negative-QTOF	splash10-053l-0193000000-022d42ec7f00f9b7f5db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 10V, Positive-QTOF	splash10-0006-0009000000-64ce196904b844e80563	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 20V, Positive-QTOF	splash10-0006-0029000000-d03615345e756a4a2c5d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dulxanthone A 40V, Positive-QTOF	splash10-0abc-2691000000-7e9620d44a7a3cdd3d44	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

FDB008685

KNApSAcK ID

C00030161

Chemspider ID

8935022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10759703

PDB ID

Not Available

ChEBI ID

175325

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 A (HMDB0031992)

MOL for HMDB0031992 (Dulxanthone A)

3D MOL for HMDB0031992 (Dulxanthone A)

3D SDF for HMDB0031992 (Dulxanthone A)

3D-SDF for HMDB0031992 (Dulxanthone A)

PDB for HMDB0031992 (Dulxanthone A)

3D PDB for HMDB0031992 (Dulxanthone A)

SMILES for HMDB0031992 (Dulxanthone A)

INCHI for HMDB0031992 (Dulxanthone A)

Structure for HMDB0031992 (Dulxanthone A)

3D Structure for HMDB0031992 (Dulxanthone A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra