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Showing metabocard for Actarit (HMDB0247976)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:07:44 UTC
Update Date2021-09-26 22:57:58 UTC
HMDB IDHMDB0247976
Secondary Accession NumbersNone
Metabolite Identification
Common NameActarit
DescriptionActarit, also known as orcl, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on Actarit. This compound has been identified in human blood as reported by (PMID: 31557052 ). Actarit is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Actarit 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 HMDB0247976 (Actarit)


  Mrv1572004221602592D          

 14 14  0  0  0  0            999 V2000
   -0.0000    3.3000    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
    0.0000   -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
    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
   -0.0000    2.4750    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
   -0.0000   -2.4750    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  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  4  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247976 (Actarit)

HMDB0247976
     RDKit          3D
Actarit
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.5603    0.4450    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -0.1214    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.2745   -0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.4938    0.5039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.2846    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.7847   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.9375   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -0.0550   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.3254   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.5529   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    1.7896   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    0.0051    0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    1.0028    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.1897    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    0.5946   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -0.3470    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    1.3376    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -1.1950   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -1.4891   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -1.8094   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.3764   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -0.2480   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -0.1809    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    1.6640    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    2.0210    1.2561 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0247976 (Actarit)


  Mrv1572004221602592D          

 14 14  0  0  0  0            999 V2000
   -0.0000    3.3000    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
    0.0000   -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
    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
   -0.0000    2.4750    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
   -0.0000   -2.4750    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  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  4  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247976

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=CC=C(CC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
MROJXXOCABQVEF-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.202

> <EXACT_MASS>
193.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.748823091013055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(1-hydroxyethylidene)amino]phenyl}acetic acid

> <JCHEM_LOGP>
1.5761611430000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.681000408364733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.955503504204034

> <JCHEM_PKA_STRONGEST_BASIC>
1.163101766240535

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
52.983700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
Orcl

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247976 (Actarit)

HMDB0247976
     RDKit          3D
Actarit
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.5603    0.4450    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -0.1214    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.2745   -0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.4938    0.5039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.2846    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.7847   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.9375   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -0.0550   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.3254   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.5529   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    1.7896   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    0.0051    0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    1.0028    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.1897    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    0.5946   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -0.3470    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    1.3376    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -1.1950   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -1.4891   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -1.8094   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.3764   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -0.2480   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -0.1809    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    1.6640    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    2.0210    1.2561 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0247976 (Actarit)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1   11   12                                                  
CONECT    8    2    3    6                                                  
CONECT    9    4    5   11                                                  
CONECT   10    6   13   14                                                  
CONECT   11    7    9                                                       
CONECT   12    7                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0247976 (Actarit)

COMPND    HMDB0247976
HETATM    1  C1  UNL     1      -4.560   0.445   0.833  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.280  -0.121   0.253  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.459  -1.274  -0.495  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.218   0.494   0.504  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.881   0.285   0.155  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.529  -0.785  -0.638  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.819  -0.937  -0.947  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.780  -0.055  -0.483  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.196  -0.325  -0.843  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.112   0.553  -0.064  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.234   1.790  -0.380  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.812   0.005   0.997  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.407   1.003   0.304  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.090   1.190   0.634  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.213   0.595  -0.052  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.939  -0.347   1.516  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.350   1.338   1.403  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.948  -1.195  -1.376  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.255  -1.489  -1.011  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.069  -1.809  -1.580  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.412  -1.376  -0.573  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.378  -0.248  -1.946  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.344  -0.181   1.892  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.203   1.664   0.643  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.224   2.021   1.256  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    4
CONECT    3   18
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   13
CONECT    9   10   21   22
CONECT   10   11   11   12
CONECT   12   23
CONECT   13   14   14   24
CONECT   14   25
END
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SMILES for HMDB0247976 (Actarit)

CC(O)=NC1=CC=C(CC(O)=O)C=C1
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INCHI for HMDB0247976 (Actarit)

InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
OrclKegg
4-(Acetylamino)benzeneacetic acidHMDB
4-Acetylaminophenylacetic acidHMDB
2-{4-[(1-hydroxyethylidene)amino]phenyl}acetateHMDB
Chemical FormulaC10H11NO3
Average Molecular Weight193.202
Monoisotopic Molecular Weight193.073893218
IUPAC Name2-{4-[(1-hydroxyethylidene)amino]phenyl}acetic acid
Traditional NameOrcl
CAS Registry NumberNot Available
SMILES
CC(O)=NC1=CC=C(CC(O)=O)C=C1
InChI Identifier
InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChI KeyMROJXXOCABQVEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.58ChemAxon
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)1.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.98 m³·mol⁻¹ChemAxon
Polarizability19.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.60730932474
DeepCCS[M-H]-138.21130932474
DeepCCS[M-2H]-173.42430932474
DeepCCS[M+Na]+148.40330932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.132859911
AllCCS[M-H]-143.332859911
AllCCS[M+Na-2H]-144.032859911
AllCCS[M+HCOO]-144.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ActaritCC(O)=NC1=CC=C(CC(O)=O)C=C13122.6Standard polar33892256
ActaritCC(O)=NC1=CC=C(CC(O)=O)C=C11901.5Standard non polar33892256
ActaritCC(O)=NC1=CC=C(CC(O)=O)C=C11907.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Actarit GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-5ca2a88b21302df6e04d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Actarit GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Actarit GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Actarit GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Actarit GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Actarit GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Actarit GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Actarit GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Actarit 15V, Positive-QTOFsplash10-0005-0900000000-e3fef369ad86e2bd13792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Actarit 35V, Positive-QTOFsplash10-0a4i-0900000000-82406ca50e110b5434842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Actarit 30V, Positive-QTOFsplash10-052b-0900000000-90fd59e55e7ebba579352021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Actarit 45V, Positive-QTOFsplash10-0a4i-0900000000-b244c3b1ee03072a595b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Actarit 90V, Positive-QTOFsplash10-0a4i-0900000000-ff7a8e9dca77c0c90bde2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Actarit 60V, Positive-QTOFsplash10-0a4i-0900000000-e412142e1de7b591baab2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Actarit 75V, Positive-QTOFsplash10-0a4i-0900000000-5cfe49e102d9b45c28442021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 10V, Positive-QTOFsplash10-0f96-0900000000-c0206393dcd897ca21f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 20V, Positive-QTOFsplash10-0f7k-0900000000-e48b43dc191ead66c87b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 40V, Positive-QTOFsplash10-0kai-1900000000-c1493152a749de05da472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 10V, Negative-QTOFsplash10-0006-0900000000-84358d908d9f39056b422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 20V, Negative-QTOFsplash10-0udm-0900000000-53848f9b2762cba936f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 40V, Negative-QTOFsplash10-0f89-1900000000-868fdb0c793b8c55035d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 10V, Positive-QTOFsplash10-0006-0900000000-51934caa974cc2a1169b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 20V, Positive-QTOFsplash10-0zfu-0900000000-da8855521e69aea1fb7e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 40V, Positive-QTOFsplash10-0zfr-3900000000-98272e29625b5af672e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 10V, Negative-QTOFsplash10-0005-0900000000-da70553ac6d4c8d1ccb42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 20V, Negative-QTOFsplash10-001i-1900000000-efc62316bfa482b61c6d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Actarit 40V, Negative-QTOFsplash10-0ue9-1900000000-ba4cef85e39f42cecfa02021-10-12Wishart LabView Spectrum
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 ID1941
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkActarit
METLIN IDNot Available
PubChem Compound2018
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 ]