Hmdb loader

Showing metabocard for 2-Aminofluorene (HMDB0245018)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:07:51 UTC
Update Date2021-09-26 22:53:11 UTC
HMDB IDHMDB0245018
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Aminofluorene
Description2-aminofluorene, also known as 2-fluorenamine, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review a significant number of articles have been published on 2-aminofluorene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminofluorene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminofluorene 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 HMDB0245018 (2-Aminofluorene)

  Mrv0541 05031423462D          

 14 16  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    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
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245018 (2-Aminofluorene)

HMDB0245018
     RDKit          3D
2-Aminofluorene
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.3356   -0.7967    0.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -0.4241    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.5841   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    0.9482   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.3234   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.6747    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.0437    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -1.1734    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -0.3683    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.3990    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    0.4648   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    1.3786   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.3837   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.5228   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.6215    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -0.2315    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.0662   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.7336   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.8372    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -2.2335    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.0420    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -1.1063    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    0.4283   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    2.0512   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    2.0672   -1.8478 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  2  1  0
 14  9  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0245018 (2-Aminofluorene)

  Mrv0541 05031423462D          

 14 16  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    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
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245018

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C2C(CC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2

> <INCHI_KEY>
CFRFHWQYWJMEJN-UHFFFAOYSA-N

> <FORMULA>
C13H11N

> <MOLECULAR_WEIGHT>
181.2331

> <EXACT_MASS>
181.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.94963486525189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-fluoren-2-amine

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.9100934350000003

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.86160843394841

> <JCHEM_PKA_STRONGEST_BASIC>
4.285958333371104

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
59.573800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminofluorene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245018 (2-Aminofluorene)

HMDB0245018
     RDKit          3D
2-Aminofluorene
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.3356   -0.7967    0.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -0.4241    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.5841   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    0.9482   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.3234   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.6747    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.0437    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -1.1734    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -0.3683    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.3990    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    0.4648   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    1.3786   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.3837   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.5228   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.6215    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -0.2315    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.0662   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.7336   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.8372    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -2.2335    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.0420    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -1.1063    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    0.4283   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    2.0512   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    2.0672   -1.8478 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  2  1  0
 14  9  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0245018 (2-Aminofluorene)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   12                                                       
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7    9   10                                                       
CONECT    8   10   11                                                       
CONECT    9    3    7   12                                                  
CONECT   10    7    8   13                                                  
CONECT   11    5    8   14                                                  
CONECT   12    4    9   13                                                  
CONECT   13    6   10   12                                                  
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
Download

3D PDB for HMDB0245018 (2-Aminofluorene)

COMPND    HMDB0245018
HETATM    1  N1  UNL     1       4.336  -0.797   0.603  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.997  -0.424   0.301  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.739   0.584  -0.611  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.433   0.948  -0.906  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.348   0.323  -0.305  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.600  -0.675   0.599  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.923  -1.044   0.897  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.698  -1.173   1.091  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.719  -0.368   0.385  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.116  -0.399   0.453  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.857   0.465  -0.314  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.244   1.379  -1.165  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.867   1.384  -1.209  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.087   0.523  -0.446  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.809  -1.622   0.181  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.896  -0.232   1.279  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.581   1.066  -1.075  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.211   1.734  -1.616  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.095  -1.837   1.617  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.883  -2.234   0.794  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.751  -1.042   2.191  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.601  -1.106   1.113  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.946   0.428  -0.249  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.858   2.051  -1.761  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.340   2.067  -1.848  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    7
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   14
CONECT    6    7    7    8
CONECT    7   19
CONECT    8    9   20   21
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
END
Download

SMILES for HMDB0245018 (2-Aminofluorene)

NC1=CC=C2C(CC3=CC=CC=C23)=C1
Download

INCHI for HMDB0245018 (2-Aminofluorene)

InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-FluorenamineMeSH
2-FluorenylamineMeSH
2-AminoflureneChEMBL
Chemical FormulaC13H11N
Average Molecular Weight181.2331
Monoisotopic Molecular Weight181.089149357
IUPAC Name9H-fluoren-2-amine
Traditional Name2-aminofluorene
CAS Registry NumberNot Available
SMILES
NC1=CC=C2C(CC3=CC=CC=C23)=C1
InChI Identifier
InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2
InChI KeyCFRFHWQYWJMEJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassFluorenes
Sub ClassNot Available
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 ID1484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1539
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 ]