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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:51 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030596

Secondary Accession Numbers

HMDB30596

Metabolite Identification

Common Name

Ugaxanthone

Description

Ugaxanthone 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 Ugaxanthone.

Structure

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

HMDB0030596
     RDKit          3D
Ugaxanthone
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.5177    1.7533   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    1.3562    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    2.3634    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.1286    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.8700   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.4160    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -2.3463    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -2.7478    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.8816    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -2.4946    2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -3.0408    2.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -1.5702    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -1.1552    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -1.6370    1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.2308   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.2072   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    1.1390   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    1.6350   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    2.5699   -3.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1970   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.6897   -2.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.2574   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.1291   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.0214    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    1.8017   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    1.1104   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    2.8264   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    3.4028    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    2.2531    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672    2.3001    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.1409    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.4604   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -1.6902   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -3.4231    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -3.6040    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -3.7186    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -0.1965    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    1.4921   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    2.9199   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    2.3712   -3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24 12  2  0
 22 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
M  END


  Mrv0541 05061305222D          

 24 26  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
    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
    2.8579    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
    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030596

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC3=C(C=CC(O)=C3O)C(=O)C2=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-8(2)3-4-9-12(20)7-13(21)14-15(22)10-5-6-11(19)16(23)18(10)24-17(9)14/h3,5-7,19-21,23H,4H2,1-2H3

> <INCHI_KEY>
ZZUFNBISWJNCEE-UHFFFAOYSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.316

> <EXACT_MASS>
328.094688244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42056822802541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
4.123945933

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.799980531299641

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.180643430617394

> <JCHEM_PKA_STRONGEST_BASIC>
-4.18127892194421

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
88.98269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030596
     RDKit          3D
Ugaxanthone
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.5177    1.7533   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    1.3562    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    2.3634    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.1286    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.8700   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.4160    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -2.3463    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -2.7478    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.8816    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -2.4946    2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -3.0408    2.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -1.5702    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -1.1552    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -1.6370    1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.2308   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.2072   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    1.1390   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    1.6350   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    2.5699   -3.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1970   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.6897   -2.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.2574   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.1291   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.0214    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    1.8017   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    1.1104   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    2.8264   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    3.4028    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    2.2531    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672    2.3001    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.1409    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.4604   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -1.6902   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -3.4231    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -3.6040    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -3.7186    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -0.1965    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    1.4921   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    2.9199   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    2.3712   -3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24 12  2  0
 22 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   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       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7   12   13                                                       
CONECT    8    1    2    3                                                  
CONECT    9    4   12   17                                                  
CONECT   10    5   15   18                                                  
CONECT   11    6   16   19                                                  
CONECT   12    7    9   20                                                  
CONECT   13    7   14   21                                                  
CONECT   14   13   15   17                                                  
CONECT   15   10   14   22                                                  
CONECT   16   11   18   23                                                  
CONECT   17    9   14   24                                                  
CONECT   18   10   16   24                                                  
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0030596
HETATM    1  C1  UNL     1      -2.518   1.753  -1.194  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.115   1.356   0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.876   2.363   0.886  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.978   0.129   0.557  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.214  -0.870  -0.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.070  -1.416   0.542  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.337  -2.346   1.537  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.628  -2.748   1.798  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.308  -2.882   2.279  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.993  -2.495   2.036  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.047  -3.041   2.794  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.238  -1.570   1.044  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.529  -1.155   0.769  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.456  -1.637   1.437  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.811  -0.231  -0.217  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.083   0.207  -0.521  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.319   1.139  -1.522  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.233   1.635  -2.228  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.383   2.570  -3.245  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.956   1.197  -1.926  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.865   1.690  -2.629  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.722   0.257  -0.916  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.497  -0.129  -0.663  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.224  -1.021   0.289  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.405   1.802  -1.015  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.763   1.110  -2.037  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.793   2.826  -1.439  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.576   3.403   0.635  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.682   2.253   1.984  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.967   2.300   0.722  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.434  -0.141   1.522  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.864  -0.460  -1.185  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.931  -1.690  -0.463  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.804  -3.423   2.521  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.470  -3.604   3.057  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.858  -3.719   3.519  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.906  -0.196   0.044  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.312   1.492  -1.770  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.290   2.920  -3.502  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.012   2.371  -3.365  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    4
CONECT    3   28   29   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    8   34
CONECT    9   10   10   35
CONECT   10   11   12
CONECT   11   36
CONECT   12   13   24   24
CONECT   13   14   14   15
CONECT   15   16   16   22
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   22   22
CONECT   21   40
CONECT   22   23
CONECT   23   24
END

HMDB0030596
     RDKit          3D
Ugaxanthone
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.5177    1.7533   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    1.3562    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    2.3634    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    0.1286    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.8700   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.4160    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -2.3463    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -2.7478    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.8816    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -2.4946    2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -3.0408    2.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -1.5702    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -1.1552    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -1.6370    1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.2308   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.2072   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    1.1390   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    1.6350   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    2.5699   -3.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1970   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.6897   -2.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.2574   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.1291   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.0214    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    1.8017   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    1.1104   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    2.8264   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    3.4028    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    2.2531    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672    2.3001    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.1409    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.4604   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -1.6902   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -3.4231    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -3.6040    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -3.7186    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -0.1965    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    1.4921   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    2.9199   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    2.3712   -3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24 12  2  0
 22 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5,6-Tetrahydroxy-4-(3-methyl-2-butenyl)-9H-xanthen-9-one, 9ci	HMDB

Chemical Formula

C₁₈H₁₆O₆

Average Molecular Weight

328.316

Monoisotopic Molecular Weight

328.094688244

IUPAC Name

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

Traditional Name

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

CAS Registry Number

13179-11-8

SMILES

CC(C)=CCC1=C2OC3=C(C=CC(O)=C3O)C(=O)C2=C(O)C=C1O

InChI Identifier

InChI=1S/C18H16O6/c1-8(2)3-4-9-12(20)7-13(21)14-15(22)10-5-6-11(19)16(23)18(10)24-17(9)14/h3,5-7,19-21,23H,4H2,1-2H3

InChI Key

ZZUFNBISWJNCEE-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030596)

Cellular substructure

Membrane (HMDB: HMDB0030596)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030596)

Source

Endogenous

Endogenous (HMDB: HMDB0030596)

Plant

Plant (HMDB: HMDB0030596)

Exogenous

Food

Food (HMDB: HMDB0030596)

Fruit

Fruits (FooDB: FOOD00871)

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	0.077 g/L	ALOGPS
logP	2.93	ALOGPS
logP	4.12	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.98 m³·mol⁻¹	ChemAxon
Polarizability	33.42 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
DeepCCS	[M+H]+	179.485	30932474
DeepCCS	[M-H]-	177.127	30932474
DeepCCS	[M-2H]-	211.158	30932474
DeepCCS	[M+Na]+	186.385	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.2	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	176.0	32859911
AllCCS	[M+HCOO]-	175.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ugaxanthone	CC(C)=CCC1=C2OC3=C(C=CC(O)=C3O)C(=O)C2=C(O)C=C1O	4741.6	Standard polar	33892256
Ugaxanthone	CC(C)=CCC1=C2OC3=C(C=CC(O)=C3O)C(=O)C2=C(O)C=C1O	3191.0	Standard non polar	33892256
Ugaxanthone	CC(C)=CCC1=C2OC3=C(C=CC(O)=C3O)C(=O)C2=C(O)C=C1O	3146.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ugaxanthone,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C(O)C2=C1OC1=C(O)C(O[Si](C)(C)C)=CC=C1C2=O	3296.4	Semi standard non polar	33892256
Ugaxanthone,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C(O)C2=C1OC1=C(O[Si](C)(C)C)C(O)=CC=C1C2=O	3218.5	Semi standard non polar	33892256
Ugaxanthone,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC1=C(O)C(O)=CC=C1C2=O	3254.2	Semi standard non polar	33892256
Ugaxanthone,1TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC1=C(O)C(O)=CC=C1C2=O	3232.3	Semi standard non polar	33892256
Ugaxanthone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC1=C(O)C(O[Si](C)(C)C)=CC=C1C2=O	3137.6	Semi standard non polar	33892256
Ugaxanthone,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC1=C(O)C(O[Si](C)(C)C)=CC=C1C2=O	3177.1	Semi standard non polar	33892256
Ugaxanthone,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O)C2=C1OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C1C2=O	3128.4	Semi standard non polar	33892256
Ugaxanthone,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC1=C(O[Si](C)(C)C)C(O)=CC=C1C2=O	3093.0	Semi standard non polar	33892256
Ugaxanthone,2TMS,isomer #5	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C(O)=CC=C1C2=O	3128.1	Semi standard non polar	33892256
Ugaxanthone,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC1=C(O)C(O)=CC=C1C2=O	3117.1	Semi standard non polar	33892256
Ugaxanthone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC1=C(O)C(O[Si](C)(C)C)=CC=C1C2=O	3079.7	Semi standard non polar	33892256
Ugaxanthone,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C1C2=O	3037.8	Semi standard non polar	33892256
Ugaxanthone,3TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C1C2=O	3068.8	Semi standard non polar	33892256
Ugaxanthone,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C(O)=CC=C1C2=O	3060.0	Semi standard non polar	33892256
Ugaxanthone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C1C2=O	3055.0	Semi standard non polar	33892256
Ugaxanthone,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C(O)C2=C1OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC=C1C2=O	3545.3	Semi standard non polar	33892256
Ugaxanthone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC=C1C2=O	3467.9	Semi standard non polar	33892256
Ugaxanthone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C(O)=CC=C1C2=O	3513.3	Semi standard non polar	33892256
Ugaxanthone,1TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC1=C(O)C(O)=CC=C1C2=O	3482.8	Semi standard non polar	33892256
Ugaxanthone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC=C1C2=O	3628.8	Semi standard non polar	33892256
Ugaxanthone,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC=C1C2=O	3661.6	Semi standard non polar	33892256
Ugaxanthone,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C1C2=O	3625.4	Semi standard non polar	33892256
Ugaxanthone,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC=C1C2=O	3579.1	Semi standard non polar	33892256
Ugaxanthone,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC=C1C2=O	3614.9	Semi standard non polar	33892256
Ugaxanthone,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C(O)=CC=C1C2=O	3620.8	Semi standard non polar	33892256
Ugaxanthone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC=C1C2=O	3812.3	Semi standard non polar	33892256
Ugaxanthone,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C1C2=O	3715.2	Semi standard non polar	33892256
Ugaxanthone,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C1C2=O	3757.5	Semi standard non polar	33892256
Ugaxanthone,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC=C1C2=O	3762.7	Semi standard non polar	33892256
Ugaxanthone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C1C2=O	3870.5	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 - Ugaxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvy-3295000000-7c79fad260dad29a1a23	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ugaxanthone GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1000059000-875a46237cb555076536	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ugaxanthone 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 - Ugaxanthone 10V, Positive-QTOF	splash10-004i-0029000000-0d055b37d5db3d762a41	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 20V, Positive-QTOF	splash10-0100-3095000000-613ddff7067532ec9ac6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 40V, Positive-QTOF	splash10-014i-9380000000-a4d3c007c1e5285db3a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 10V, Negative-QTOF	splash10-004i-0009000000-b4564b16b7fcba4361c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 20V, Negative-QTOF	splash10-004i-0139000000-b9261e97583697f25d9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 40V, Negative-QTOF	splash10-0a4i-2940000000-746dd81f8d647b379d1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 10V, Negative-QTOF	splash10-004i-0009000000-0447e52768356e443881	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 20V, Negative-QTOF	splash10-004i-0019000000-2da45c9e00789e9d727c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 40V, Negative-QTOF	splash10-06dl-0691000000-f98f58f7e01d05895fc7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 10V, Positive-QTOF	splash10-00b9-0079000000-614152e47caedaec4a12	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 20V, Positive-QTOF	splash10-00di-0091000000-213d7430dbd9b19b0539	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ugaxanthone 40V, Positive-QTOF	splash10-05n0-3690000000-0b45b43aa09a74a01ebd	2021-09-24	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

FDB002490

KNApSAcK ID

C00037514

Chemspider ID

4479504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321880

PDB ID

Not Available

ChEBI ID

Not Available

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 Ugaxanthone (HMDB0030596)

MOL for HMDB0030596 (Ugaxanthone)

3D MOL for HMDB0030596 (Ugaxanthone)

3D SDF for HMDB0030596 (Ugaxanthone)

3D-SDF for HMDB0030596 (Ugaxanthone)

PDB for HMDB0030596 (Ugaxanthone)

3D PDB for HMDB0030596 (Ugaxanthone)

SMILES for HMDB0030596 (Ugaxanthone)

INCHI for HMDB0030596 (Ugaxanthone)

Structure for HMDB0030596 (Ugaxanthone)

3D Structure for HMDB0030596 (Ugaxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra