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Showing metabocard for 9-Aminoacridine (HMDB0247578)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:34:56 UTC
Update Date2021-09-26 22:57:21 UTC
HMDB IDHMDB0247578
Secondary Accession NumbersNone
Metabolite Identification
Common Name9-Aminoacridine
DescriptionAminacrine, also known as 5-aminoacridine or 9-acridinamine, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review a small amount of articles have been published on Aminacrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-aminoacridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Aminoacridine 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 HMDB0247578 (9-Aminoacridine)


  Mrv1572002221622402D          

 15 17  0  0  0  0            999 V2000
    0.0000   -1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
 15  4  1  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
 13  8  2  0  0  0  0
 12  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247578 (9-Aminoacridine)

HMDB0247578
     RDKit          3D
9-Aminoacridine
 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.2217    2.2043   -1.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    0.9220   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    0.2960    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    0.8934    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.2882    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.9513    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.5391    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.9544    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -1.5350    0.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -0.9812    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.6168    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -0.9958   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.2380   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.8605   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.2749   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.4491   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    2.9391   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.8703   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    0.7746    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -1.4611    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -2.5117    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -2.5805    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -1.4709   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    0.7442   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.8431   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0247578 (9-Aminoacridine)


  Mrv1572002221622402D          

 15 17  0  0  0  0            999 V2000
    0.0000   -1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
 15  4  1  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
 13  8  2  0  0  0  0
 12  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247578

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C=CC=CC2=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)

> <INCHI_KEY>
XJGFWWJLMVZSIG-UHFFFAOYSA-N

> <FORMULA>
C13H10N2

> <MOLECULAR_WEIGHT>
194.237

> <EXACT_MASS>
194.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.310745214692144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acridin-9-amine

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.6773015996666665

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.294145710873659

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
60.757900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-aminoacridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247578 (9-Aminoacridine)

HMDB0247578
     RDKit          3D
9-Aminoacridine
 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.2217    2.2043   -1.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    0.9220   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    0.2960    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    0.8934    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.2882    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.9513    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.5391    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.9544    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -1.5350    0.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -0.9812    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.6168    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -0.9958   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.2380   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.8605   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.2749   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.4491   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    2.9391   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.8703   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    0.7746    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -1.4611    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -2.5117    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -2.5805    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -1.4709   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    0.7442   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.8431   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0247578 (9-Aminoacridine)

HEADER    PROTEIN                                 22-FEB-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-FEB-16         0                                  
HETATM    1  N   UNK     0       0.000  -2.337   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.354  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.354  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.797   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.354   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.354   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.735  -2.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.708  -2.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.708   0.797   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.735   0.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.983  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.983   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.983  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.983   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000   2.337   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    6    7                                                  
CONECT    3    1    5    8                                                  
CONECT    4    5    6   15                                                  
CONECT    5    3    4    9                                                  
CONECT    6    2    4   10                                                  
CONECT    7    2   11                                                       
CONECT    8    3   13                                                       
CONECT    9    5   12                                                       
CONECT   10    6   14                                                       
CONECT   11    7   14                                                       
CONECT   12    9   13                                                       
CONECT   13    8   12                                                       
CONECT   14   10   11                                                       
CONECT   15    4                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0247578 (9-Aminoacridine)

COMPND    HMDB0247578
HETATM    1  N1  UNL     1      -0.222   2.204  -1.062  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.078   0.922  -0.448  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.168   0.296   0.107  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.414   0.893   0.081  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.528   0.288   0.630  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.413  -0.951   1.229  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.166  -1.539   1.250  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.043  -0.954   0.709  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.168  -1.535   0.735  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.277  -0.981   0.212  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.498  -1.617   0.263  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.587  -0.996  -0.289  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.478   0.238  -0.886  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.260   0.861  -0.931  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.139   0.275  -0.390  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.260   2.449  -1.957  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.830   2.939  -0.610  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.573   1.870  -0.376  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.486   0.775   0.597  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.279  -1.461   1.676  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.055  -2.512   1.715  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.584  -2.581   0.729  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.544  -1.471  -0.260  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.333   0.744  -1.329  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.126   1.843  -1.396  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3   15
CONECT    3    4    8
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
END
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SMILES for HMDB0247578 (9-Aminoacridine)

NC1=C2C=CC=CC2=NC2=C1C=CC=C2
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INCHI for HMDB0247578 (9-Aminoacridine)

InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10-Amino-5-azaanthraceneChEBI
5-AminoacridineChEBI
9-AcridinamineChEBI
9AAChEBI
AminacrinChEBI
AminoacridinaChEBI
AminoacridineChEBI
AminoacridinumChEBI
9 AminoacridineMeSH
9-AminoacridineMeSH
AcridinamineMeSH
Aminacrine hydrochlorideMeSH
Aminoacridine hydrochlorideMeSH
AminoptMeSH
Beutlich brand OF aminacrine hydrochlorideMeSH
Hydrochloride, aminacrineMeSH
Hydrochloride, aminoacridineMeSH
MykocertMeSH
Sigma brand OF aminacrine hydrochlorideMeSH
AminacrineChEBI
Chemical FormulaC13H10N2
Average Molecular Weight194.237
Monoisotopic Molecular Weight194.08439833
IUPAC Nameacridin-9-amine
Traditional Name9-aminoacridine
CAS Registry NumberNot Available
SMILES
NC1=C2C=CC=CC2=NC2=C1C=CC=C2
InChI Identifier
InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
InChI KeyXJGFWWJLMVZSIG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridines
Alternative Parents
Substituents
  • Acridine
  • 4-aminoquinoline
  • Aminoquinoline
  • Aminopyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
PropertyValueSource
logP2.75ALOGPS
logP2.68ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)9.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.76 m³·mol⁻¹ChemAxon
Polarizability21.31 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+H]+139.54430932474
DeepCCS[M-H]-137.14930932474
DeepCCS[M-2H]-172.02830932474
DeepCCS[M+Na]+146.48730932474
AllCCS[M+H]+141.232859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-144.032859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-143.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.725 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.26 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2413.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid317.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid113.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid335.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid316.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid310.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)64.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid769.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid170.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid901.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid259.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate364.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA284.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water85.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-AminoacridineNC1=C2C=CC=CC2=NC2=C1C=CC=C23034.4Standard polar33892256
9-AminoacridineNC1=C2C=CC=CC2=NC2=C1C=CC=C22289.2Standard non polar33892256
9-AminoacridineNC1=C2C=CC=CC2=NC2=C1C=CC=C22312.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Aminoacridine,1TMS,isomer #1C[Si](C)(C)NC1=C2C=CC=CC2=NC2=CC=CC=C122199.4Semi standard non polar33892256
9-Aminoacridine,1TMS,isomer #1C[Si](C)(C)NC1=C2C=CC=CC2=NC2=CC=CC=C122026.2Standard non polar33892256
9-Aminoacridine,1TMS,isomer #1C[Si](C)(C)NC1=C2C=CC=CC2=NC2=CC=CC=C122723.1Standard polar33892256
9-Aminoacridine,2TMS,isomer #1C[Si](C)(C)N(C1=C2C=CC=CC2=NC2=CC=CC=C12)[Si](C)(C)C2258.8Semi standard non polar33892256
9-Aminoacridine,2TMS,isomer #1C[Si](C)(C)N(C1=C2C=CC=CC2=NC2=CC=CC=C12)[Si](C)(C)C2083.3Standard non polar33892256
9-Aminoacridine,2TMS,isomer #1C[Si](C)(C)N(C1=C2C=CC=CC2=NC2=CC=CC=C12)[Si](C)(C)C2550.0Standard polar33892256
9-Aminoacridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C2C=CC=CC2=NC2=CC=CC=C122431.4Semi standard non polar33892256
9-Aminoacridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C2C=CC=CC2=NC2=CC=CC=C122208.9Standard non polar33892256
9-Aminoacridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C2C=CC=CC2=NC2=CC=CC=C122851.4Standard polar33892256
9-Aminoacridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C2C=CC=CC2=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2710.3Semi standard non polar33892256
9-Aminoacridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C2C=CC=CC2=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2477.9Standard non polar33892256
9-Aminoacridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C2C=CC=CC2=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2730.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Aminoacridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-f3177a69b083c1f124d72017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Aminoacridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 10V, Positive-QTOFsplash10-0002-0900000000-27241b3395a5fbeff6232017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 20V, Positive-QTOFsplash10-0002-0900000000-a49a6348cb34f28fbe532017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 40V, Positive-QTOFsplash10-00kb-1900000000-013ed2f59cd051e6f78d2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 10V, Negative-QTOFsplash10-0006-0900000000-b7a6a2beb4c7a44a10802017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 20V, Negative-QTOFsplash10-0006-0900000000-b7a6a2beb4c7a44a10802017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 40V, Negative-QTOFsplash10-0006-0900000000-b0d65b7d2ade58772bce2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 10V, Positive-QTOFsplash10-0002-0900000000-78be04a7f58275bdff5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 20V, Positive-QTOFsplash10-0002-0900000000-78be04a7f58275bdff5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 40V, Positive-QTOFsplash10-0002-0900000000-b450b267b0122b3874572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 10V, Negative-QTOFsplash10-0006-0900000000-4c60053ac91b97b9f5e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 20V, Negative-QTOFsplash10-0006-0900000000-4c60053ac91b97b9f5e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Aminoacridine 40V, Negative-QTOFsplash10-0006-0900000000-4c60053ac91b97b9f5e82021-10-12Wishart 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 IDDB11561
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6752
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link9-Aminoacridine
METLIN IDNot Available
PubChem Compound7019
PDB IDNot Available
ChEBI ID74789
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 ]