Hmdb loader

Showing metabocard for Acridone (HMDB0246984)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:00:16 UTC
Update Date2021-09-26 22:56:24 UTC
HMDB IDHMDB0246984
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcridone
DescriptionAcridone, also known as 9(10H)-acridone, belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Based on a literature review a small amount of articles have been published on Acridone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acridone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acridone 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246984 (Acridone)


  Mrv1533004191519582D          

 15 17  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   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    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.1434   -0.4125    0.0000 N   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
    0.0000    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  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246984 (Acridone)

HMDB0246984
     RDKit          3D
Acridone
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.1654    1.9693   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    1.0370   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.4918   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.9387   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.3897   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -0.6478    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.1059    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -0.5496    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -0.9902    0.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -0.4730    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.9574    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -0.4325    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.6011   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    1.0890   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.5679   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    1.7582   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.7606   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.0797    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -1.9195    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -1.7789    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -1.7664    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -0.8250    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    1.0217   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    1.9011   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0246984 (Acridone)


  Mrv1533004191519582D          

 15 17  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   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    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.1434   -0.4125    0.0000 N   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
    0.0000    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  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246984

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)

> <INCHI_KEY>
FZEYVTFCMJSGMP-UHFFFAOYSA-N

> <FORMULA>
C13H9NO

> <MOLECULAR_WEIGHT>
195.221

> <EXACT_MASS>
195.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.765538449049036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.199278812666666

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.60599352782933

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3099762840266136

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
59.06170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acridone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246984 (Acridone)

HMDB0246984
     RDKit          3D
Acridone
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.1654    1.9693   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    1.0370   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.4918   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.9387   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.3897   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -0.6478    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.1059    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -0.5496    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -0.9902    0.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -0.4730    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.9574    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -0.4325    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.6011   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    1.0890   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    0.5679   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    1.7582   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.7606   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.0797    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -1.9195    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -1.7789    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -1.7664    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -0.8250    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    1.0217   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    1.9011   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0246984 (Acridone)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    2   10                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
Download

3D PDB for HMDB0246984 (Acridone)

COMPND    HMDB0246984
HETATM    1  O1  UNL     1       0.165   1.969  -1.716  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.086   1.037  -0.904  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.230   0.492  -0.355  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.492   0.939  -0.669  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.635   0.390  -0.117  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.550  -0.648   0.787  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.290  -1.106   1.111  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.143  -0.550   0.552  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.086  -0.990   0.863  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.216  -0.473   0.340  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.469  -0.957   0.687  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.637  -0.432   0.154  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.568   0.601  -0.747  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.329   1.089  -1.099  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.172   0.568  -0.570  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.607   1.758  -1.380  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.604   0.761  -0.382  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.454  -1.080   1.222  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.209  -1.919   1.819  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.142  -1.779   1.551  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.486  -1.766   1.395  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.608  -0.825   0.438  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.478   1.022  -1.172  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.277   1.901  -1.807  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   20
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
END
Download

SMILES for HMDB0246984 (Acridone)

O=C1C2=CC=CC=C2NC2=CC=CC=C12
Download

INCHI for HMDB0246984 (Acridone)

InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
9,10-Dihydro-9-oxoacridineChEBI
9-AcridoneChEBI
AcridanoneChEBI
9(10H)-AcridoneKegg
9-Azaanthracen-10-oneHMDB
AcridoneMeSH
Chemical FormulaC13H9NO
Average Molecular Weight195.221
Monoisotopic Molecular Weight195.068413914
IUPAC Name9,10-dihydroacridin-9-one
Traditional Nameacridone
CAS Registry NumberNot Available
SMILES
O=C1C2=CC=CC=C2NC2=CC=CC=C12
InChI Identifier
InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)
InChI KeyFZEYVTFCMJSGMP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridones
Alternative Parents
Substituents
  • Acridone
  • Dihydroquinolone
  • Dihydroquinoline
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP3.21ALOGPS
logP4.2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)16.61ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.06 m³·mol⁻¹ChemAxon
Polarizability20.77 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-171.50330932474
DeepCCS[M+Na]+146.22230932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+145.332859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-142.932859911
AllCCS[M+HCOO]-142.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcridoneO=C1C2=CC=CC=C2NC2=CC=CC=C122700.8Standard polar33892256
AcridoneO=C1C2=CC=CC=C2NC2=CC=CC=C121977.1Standard non polar33892256
AcridoneO=C1C2=CC=CC=C2NC2=CC=CC=C122351.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acridone,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC=CC=C212238.0Semi standard non polar33892256
Acridone,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC=CC=C212171.1Standard non polar33892256
Acridone,1TMS,isomer #1C[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC=CC=C212546.0Standard polar33892256
Acridone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC=CC=C212429.4Semi standard non polar33892256
Acridone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC=CC=C212336.1Standard non polar33892256
Acridone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C(=O)C2=CC=CC=C212632.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acridone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-25d5236f0e8470e96f8a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acridone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 40V, Negative-QTOFsplash10-0006-0900000000-e44903d2411c213fd37c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 50V, Positive-QTOFsplash10-014i-0900000000-686852730ce3ceed291d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 10V, Negative-QTOFsplash10-0006-0900000000-9e417ae13dfc8393e3b92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 30V, Negative-QTOFsplash10-0006-0900000000-aece22042e04a01e1b4a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 20V, Negative-QTOFsplash10-0006-0900000000-315d9220ccee686e6aca2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 30V, Positive-QTOFsplash10-0002-0900000000-2efbbd53d806a538996b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 40V, Positive-QTOFsplash10-014i-0900000000-ef4a43e9f199fa4d52462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 20V, Positive-QTOFsplash10-0002-0900000000-f4db277787c6b50e86ac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acridone 10V, Positive-QTOFsplash10-0002-0900000000-5915a41d696e31c0b0112021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 10V, Positive-QTOFsplash10-0002-0900000000-e9fddcbb999043e4db072019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 20V, Positive-QTOFsplash10-0002-0900000000-1bd0233ecc2960147fb92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 40V, Positive-QTOFsplash10-0002-2900000000-abf391cda83c6e0d887e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 10V, Negative-QTOFsplash10-0006-0900000000-5ddab9b268f9accb0a4b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 20V, Negative-QTOFsplash10-0006-0900000000-b2271b9fd855709a24e42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 40V, Negative-QTOFsplash10-0006-0900000000-5c92bce5a7b43a6bcd712019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 10V, Positive-QTOFsplash10-0002-0900000000-0310cae5b7a4706b20382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 20V, Positive-QTOFsplash10-0002-0900000000-0310cae5b7a4706b20382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 40V, Positive-QTOFsplash10-0002-0900000000-0310cae5b7a4706b20382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 10V, Negative-QTOFsplash10-0006-0900000000-fe1bdc84baadae0a8c3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 20V, Negative-QTOFsplash10-0006-0900000000-fe1bdc84baadae0a8c3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acridone 40V, Negative-QTOFsplash10-0006-0900000000-560618f699e5cd6bd1312021-10-12Wishart 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 IDC00052180
Chemspider ID10188539
KEGG Compound IDC20142
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcridone
METLIN IDNot Available
PubChem Compound2015
PDB IDNot Available
ChEBI ID50756
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 ]