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Showing metabocard for Doqualast (HMDB0251585)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:57:08 UTC
Update Date2021-09-26 23:03:40 UTC
HMDB IDHMDB0251585
Secondary Accession NumbersNone
Metabolite Identification
Common NameDoqualast
DescriptionDoqualast belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on Doqualast. This compound has been identified in human blood as reported by (PMID: 31557052 ). Doqualast is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Doqualast is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251585 (Doqualast)

  Mrv1652309112110572D          

 18 20  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
    0.7145   -2.8875    0.0000 N   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
    1.4289   -1.6500    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
    2.8579   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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  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
  6  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251585 (Doqualast)

HMDB0251585
     RDKit          3D
Doqualast
 26 28  0  0  0  0  0  0  0  0999 V2000
   -5.2106   -0.7072   -1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.2911   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    0.2814    0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -0.3897   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -0.9702   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.0496   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -0.5645   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.6297   -1.3307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -0.1530   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -0.2420   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.2431    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    0.8080    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    0.8864    1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    0.4081    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.4881    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.0169    2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    0.0105    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    0.0881    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    1.0800    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.3412   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.5049   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.6947   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    0.1669    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    1.1817    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    1.3330    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    0.5454    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18  4  1  0
 17  7  1  0
 14  9  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 18 26  1  0
M  END
Download

3D SDF for HMDB0251585 (Doqualast)

  Mrv1652309112110572D          

 18 20  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
    0.7145   -2.8875    0.0000 N   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
    1.4289   -1.6500    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
    2.8579   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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  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
  6  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251585

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=C(C=C1)N=C1C=CC=CN1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7H,(H,17,18)

> <INCHI_KEY>
HMZDSBSMNLBGIW-UHFFFAOYSA-N

> <FORMULA>
C13H8N2O3

> <MOLECULAR_WEIGHT>
240.218

> <EXACT_MASS>
240.053492126

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.577949441438513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-oxo-11H-pyrido[2,1-b]quinazoline-2-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.4781736386666666

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.916868448145232

> <JCHEM_PKA_STRONGEST_BASIC>
1.6849494967687277

> <JCHEM_POLAR_SURFACE_AREA>
69.96999999999998

> <JCHEM_REFRACTIVITY>
68.22550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-oxopyrido[2,1-b]quinazoline-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251585 (Doqualast)

HMDB0251585
     RDKit          3D
Doqualast
 26 28  0  0  0  0  0  0  0  0999 V2000
   -5.2106   -0.7072   -1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.2911   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    0.2814    0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -0.3897   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -0.9702   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.0496   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -0.5645   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.6297   -1.3307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -0.1530   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -0.2420   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.2431    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    0.8080    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    0.8864    1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    0.4081    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.4881    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.0169    2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    0.0105    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    0.0881    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    1.0800    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.3412   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.5049   -3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.6947   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    0.1669    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    1.1817    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    1.3330    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    0.5454    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18  4  1  0
 17  7  1  0
 14  9  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 18 26  1  0
M  END
Download

PDB for HMDB0251585 (Doqualast)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+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  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    3   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    1                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
Download

3D PDB for HMDB0251585 (Doqualast)

COMPND    HMDB0251585
HETATM    1  O1  UNL     1      -5.211  -0.707  -1.164  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.328  -0.291  -0.368  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.779   0.281   0.813  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.915  -0.390  -0.640  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.485  -0.970  -1.836  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.129  -1.050  -2.066  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.232  -0.565  -1.131  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.094  -0.630  -1.331  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.986  -0.153  -0.412  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.346  -0.242  -0.662  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.257   0.243   0.272  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.825   0.808   1.437  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.480   0.886   1.665  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.599   0.408   0.742  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.264   0.488   0.973  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.113   1.017   2.062  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.646   0.010   0.053  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.005   0.088   0.280  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.291   1.080   1.166  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.223  -1.341  -2.549  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.774  -1.505  -3.005  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.658  -0.695  -1.594  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.327   0.167   0.063  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.516   1.182   2.158  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.089   1.333   2.588  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.311   0.545   1.221  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5    5   18
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   17
CONECT    8    9    9
CONECT    9   10   14
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18
CONECT   18   26
END
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SMILES for HMDB0251585 (Doqualast)

OC(=O)C1=CC2=C(C=C1)N=C1C=CC=CN1C2=O
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INCHI for HMDB0251585 (Doqualast)

InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7H,(H,17,18)
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Synonyms
ValueSource
11-oxo-11H-Pyrido(2,1-b)quinazoline-2-carboxylic acidHMDB
Chemical FormulaC13H8N2O3
Average Molecular Weight240.218
Monoisotopic Molecular Weight240.053492126
IUPAC Name11-oxo-11H-pyrido[2,1-b]quinazoline-2-carboxylic acid
Traditional Name11-oxopyrido[2,1-b]quinazoline-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC2=C(C=C1)N=C1C=CC=CN1C2=O
InChI Identifier
InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7H,(H,17,18)
InChI KeyHMZDSBSMNLBGIW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridopyrimidines
Sub ClassNot Available
Direct ParentPyridopyrimidines
Alternative Parents
Substituents
  • Diazanaphthalene
  • Quinazoline
  • Pyridopyrimidine
  • Pyrimidone
  • Pyridine
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Lactam
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68830
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]