Hmdb loader

Showing metabocard for Vulgarol (HMDB0302338)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:01:12 UTC
Update Date2021-09-23 17:01:12 UTC
HMDB IDHMDB0302338
Secondary Accession NumbersNone
Metabolite Identification
Common NameVulgarol
DescriptionVulgarol, also known as 2,5-dihydroxy-3,6-diphenyl-1,4-benzoquinone, is a member of the class of compounds known as P-benzoquinones. P-benzoquinones are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. Vulgarol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Vulgarol can be found in mugwort, which makes vulgarol a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302338 (Vulgarol)


  Mrv0541 02241221062D          

 22 24  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -0.4125    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
    0.0000    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302338 (Vulgarol)

HMDB0302338
     RDKit          3D
Vulgarol
 34 36  0  0  0  0  0  0  0  0999 V2000
    1.1049   -0.1258   -2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.0593   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.0119   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -0.0341   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    0.0541   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    0.0979    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.7162    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.7041    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    0.1309    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.9295   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.9301   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    0.0838    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    0.1531    2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.0384    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.0743    2.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -0.0321   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.1112   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -0.8408    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -0.9650    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -0.3348   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    0.4011   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    0.5092   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    0.4156   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.3975    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -1.3635    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    0.1340    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    1.5914   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    1.5924   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    0.9109    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -1.3465    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -1.5532    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.4222   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.8826   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    1.0888   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16  2  1  0
 22 17  1  0
 11  6  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
M  END
Download

3D SDF for HMDB0302338 (Vulgarol)


  Mrv0541 02241221062D          

 22 24  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -0.4125    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
    0.0000    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302338

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C2=CC=CC=C2)C(=O)C(O)=C(C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H

> <INCHI_KEY>
HZKFHDXTSAYOSN-UHFFFAOYSA-N

> <FORMULA>
C18H12O4

> <MOLECULAR_WEIGHT>
292.2855

> <EXACT_MASS>
292.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.19797105286785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.3229740393333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.941894552866051

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.82984573445681

> <JCHEM_PKA_STRONGEST_BASIC>
-4.171814955645165

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
83.86780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polyporic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302338 (Vulgarol)

HMDB0302338
     RDKit          3D
Vulgarol
 34 36  0  0  0  0  0  0  0  0999 V2000
    1.1049   -0.1258   -2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.0593   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.0119   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -0.0341   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    0.0541   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    0.0979    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.7162    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.7041    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    0.1309    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.9295   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.9301   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    0.0838    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    0.1531    2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.0384    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.0743    2.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -0.0321   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.1112   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -0.8408    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -0.9650    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -0.3348   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    0.4011   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    0.5092   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    0.4156   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.3975    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -1.3635    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    0.1340    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    1.5914   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    1.5924   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    0.9109    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -1.3465    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -1.5532    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.4222   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.8826   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    1.0888   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16  2  1  0
 22 17  1  0
 11  6  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
M  END
Download

PDB for HMDB0302338 (Vulgarol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   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  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   13                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    8                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END
Download

3D PDB for HMDB0302338 (Vulgarol)

COMPND    HMDB0302338
HETATM    1  O1  UNL     1       1.105  -0.126  -2.418  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.581  -0.059  -1.279  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.874  -0.012  -1.201  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.675  -0.034  -2.332  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.441   0.054  -0.008  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.913   0.098   0.029  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.613  -0.716   0.905  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.001  -0.704   0.972  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.733   0.131   0.156  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.024   0.929  -0.704  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.655   0.930  -0.784  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.621   0.084   1.202  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.192   0.153   2.323  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.848   0.038   1.128  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.577   0.074   2.326  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.409  -0.032  -0.061  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.852  -0.111  -0.209  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.637  -0.841   0.674  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.003  -0.965   0.569  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.648  -0.335  -0.471  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.907   0.401  -1.372  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.537   0.509  -1.242  1.00  0.00           C  
HETATM   23  H1  UNL     1      -1.289   0.416  -3.171  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.073  -1.397   1.572  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.469  -1.363   1.680  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.808   0.134   0.214  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.618   1.591  -1.351  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.158   1.592  -1.494  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.151   0.911   2.543  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.167  -1.347   1.498  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.563  -1.553   1.300  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.716  -0.422  -0.577  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.461   0.883  -2.192  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.994   1.089  -1.959  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    5    5
CONECT    4   23
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   28
CONECT   12   13   13   14
CONECT   14   15   16   16
CONECT   15   29
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   30
CONECT   19   20   20   31
CONECT   20   21   32
CONECT   21   22   22   33
CONECT   22   34
END
Download

SMILES for HMDB0302338 (Vulgarol)

OC1=C(C2=CC=CC=C2)C(=O)C(O)=C(C2=CC=CC=C2)C1=O
Download

INCHI for HMDB0302338 (Vulgarol)

InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dihydroxy-3,6-diphenyl-1,4-benzoquinoneMeSH
Chemical FormulaC18H12O4
Average Molecular Weight292.2855
Monoisotopic Molecular Weight292.073558872
IUPAC Name2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione
Traditional Namepolyporic acid
CAS Registry NumberNot Available
SMILES
OC1=C(C2=CC=CC=C2)C(=O)C(O)=C(C2=CC=CC=C2)C1=O
InChI Identifier
InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H
InChI KeyHZKFHDXTSAYOSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentP-benzoquinones
Alternative Parents
Substituents
  • P-benzoquinone
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Enol
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.18ALOGPS
logP3.32ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)7.83ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity83.87 m³·mol⁻¹ChemAxon
Polarizability30.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+169.65132859911
AllCCS[M+H-H2O]+165.90932859911
AllCCS[M+Na]+174.12632859911
AllCCS[M+NH4]+173.12632859911
AllCCS[M-H]-170.3932859911
AllCCS[M+Na-2H]-169.80432859911
AllCCS[M+HCOO]-169.29832859911
DeepCCS[M+H]+166.15430932474
DeepCCS[M-H]-163.79630932474
DeepCCS[M-2H]-197.1730932474
DeepCCS[M+Na]+172.39630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 10V, Positive-QTOFsplash10-0006-0090000000-3a043058f91a28b513a02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 20V, Positive-QTOFsplash10-0006-1190000000-eec8c73522a87899becf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 40V, Positive-QTOFsplash10-0006-9310000000-76364c5b10f91d0104b82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 10V, Negative-QTOFsplash10-0006-0190000000-3304222769ef427ea91a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 20V, Negative-QTOFsplash10-0006-1190000000-5c781a5165ed8511cd6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 40V, Negative-QTOFsplash10-004i-9520000000-b4c128289fdcd757cd942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 10V, Positive-QTOFsplash10-0006-0090000000-28779ecfd607cc40b5232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 20V, Positive-QTOFsplash10-0006-0290000000-2a8ce13353fcd03de5182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 40V, Positive-QTOFsplash10-016r-0900000000-54837362fcd570bfc9ef2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 10V, Negative-QTOFsplash10-0006-0090000000-69c710632e690bc9462e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 20V, Negative-QTOFsplash10-0006-0090000000-69c710632e690bc9462e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vulgarol 40V, Negative-QTOFsplash10-014i-0920000000-70cbff6f9c63cc39faf32021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004174
KNApSAcK IDC00042068
Chemspider ID10587
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available