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Showing metabocard for Benzo[f]quinoline (HMDB0249008)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:28:29 UTC
Update Date2021-09-26 22:59:36 UTC
HMDB IDHMDB0249008
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzo[f]quinoline
Descriptionbenzo[f]quinoline belongs to the class of organic compounds known as benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system. benzo[f]quinoline is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzo[f]quinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzo[f]quinoline 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 HMDB0249008 (Benzo[f]quinoline)


  Mrv1533004241523592D          

 14 16  0  0  0  0            999 V2000
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 N   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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249008 (Benzo[f]quinoline)

HMDB0249008
     RDKit          3D
Benzo[f]quinoline
 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.3041    0.1931   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    1.3129   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    1.3173   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.2115   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.9301    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.8983    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -2.0362    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.0383    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.9248    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -0.8768    0.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    0.2081   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    1.3359   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    1.3098   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.1999   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    0.1685   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    2.1823   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    2.2271   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -1.8010    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.9151    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.8796    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    0.2401   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    2.2284   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.1654   -0.8333 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
  5  7  1  0
  7  8  2  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
  6  1  1  0
 14  9  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0249008 (Benzo[f]quinoline)


  Mrv1533004241523592D          

 14 16  0  0  0  0            999 V2000
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 N   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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249008

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C2C(C=CC3=C2C=CC=N3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H

> <INCHI_KEY>
HCAUQPZEWLULFJ-UHFFFAOYSA-N

> <FORMULA>
C13H9N

> <MOLECULAR_WEIGHT>
179.222

> <EXACT_MASS>
179.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.774511087311037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzo[f]quinoline

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.1203772279999997

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.239067645719866

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
56.42950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo(F)quinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249008 (Benzo[f]quinoline)

HMDB0249008
     RDKit          3D
Benzo[f]quinoline
 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.3041    0.1931   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    1.3129   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    1.3173   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.2115   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.9301    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.8983    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -2.0362    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.0383    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.9248    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -0.8768    0.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    0.2081   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    1.3359   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    1.3098   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.1999   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    0.1685   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    2.1823   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902    2.2271   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -1.8010    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.9151    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.8796    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    0.2401   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    2.2284   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.1654   -0.8333 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
  5  7  1  0
  7  8  2  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
  6  1  1  0
 14  9  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

PDB for HMDB0249008 (Benzo[f]quinoline)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.564   2.104   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0249008 (Benzo[f]quinoline)

COMPND    HMDB0249008
HETATM    1  C1  UNL     1      -3.304   0.193  -0.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.636   1.313  -0.557  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.246   1.317  -0.537  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.556   0.212  -0.092  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.204  -0.930   0.346  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.592  -0.898   0.311  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.517  -2.036   0.791  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.850  -2.038   0.814  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.524  -0.925   0.387  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.877  -0.877   0.390  1.00  0.00           N  
HETATM   11  C10 UNL     1       3.561   0.208  -0.025  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.916   1.336  -0.477  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.531   1.310  -0.489  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.840   0.200  -0.065  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.405   0.169  -0.137  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.197   2.182  -0.908  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.790   2.227  -0.887  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.114  -1.801   0.657  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.068  -2.915   1.127  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.446  -2.880   1.153  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.652   0.240  -0.020  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.405   2.228  -0.820  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.027   2.165  -0.833  1.00  0.00           H  
CONECT    1    2    2    6   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    6   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   14   14   23
END
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SMILES for HMDB0249008 (Benzo[f]quinoline)

C1=CC=C2C(C=CC3=C2C=CC=N3)=C1
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INCHI for HMDB0249008 (Benzo[f]quinoline)

InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5,6-BenzoquinolineMeSH
Benzo(F)quinolineMeSH
Chemical FormulaC13H9N
Average Molecular Weight179.222
Monoisotopic Molecular Weight179.073499294
IUPAC Namebenzo[f]quinoline
Traditional Namebenzo(F)quinoline
CAS Registry NumberNot Available
SMILES
C1=CC=C2C(C=CC3=C2C=CC=N3)=C1
InChI Identifier
InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H
InChI KeyHCAUQPZEWLULFJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentBenzoquinolines
Alternative Parents
Substituents
  • Benzoquinoline
  • Naphthalene
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.43ALOGPS
logP3.12ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)4.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.43 m³·mol⁻¹ChemAxon
Polarizability19.77 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+H]+143.37630932474
DeepCCS[M-H]-140.9830932474
DeepCCS[M-2H]-175.28830932474
DeepCCS[M+Na]+149.74730932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.832859911
AllCCS[M+Na]+146.932859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-139.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.7269 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2611.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid546.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid206.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid345.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid427.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid634.5 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 Acid789.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)89.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1189.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid364.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1793.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid423.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate685.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA389.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water56.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzo[f]quinolineC1=CC=C2C(C=CC3=C2C=CC=N3)=C12629.7Standard polar33892256
Benzo[f]quinolineC1=CC=C2C(C=CC3=C2C=CC=N3)=C11659.5Standard non polar33892256
Benzo[f]quinolineC1=CC=C2C(C=CC3=C2C=CC=N3)=C11814.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzo[f]quinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-0900000000-cc4c2877e6e853481f862021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo[f]quinoline 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 - Benzo[f]quinoline 75V, Positive-QTOFsplash10-001i-0900000000-ed0fd1e046f6aca83bfa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzo[f]quinoline 90V, Positive-QTOFsplash10-0f89-0900000000-e8ef84685d405a1e15da2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzo[f]quinoline 15V, Positive-QTOFsplash10-001i-0900000000-a5b0ca159a9258ef014d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzo[f]quinoline 45V, Positive-QTOFsplash10-001i-0900000000-0807f654df1b8d4b93e82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 10V, Positive-QTOFsplash10-001i-0900000000-2cab586151fc1fea3ae12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 20V, Positive-QTOFsplash10-001i-0900000000-87b4bfa67e37b6cd3aa42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 40V, Positive-QTOFsplash10-0ue9-0900000000-9d1f1eec7bd196d8bcd42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 10V, Negative-QTOFsplash10-004i-0900000000-0a7c4e9e54df510b14432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 20V, Negative-QTOFsplash10-004i-0900000000-0a7c4e9e54df510b14432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 40V, Negative-QTOFsplash10-004i-0900000000-70d61503a01ad4153c432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 10V, Positive-QTOFsplash10-001i-0900000000-9417270887d6a1e93e912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 20V, Positive-QTOFsplash10-001i-0900000000-9417270887d6a1e93e912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 40V, Positive-QTOFsplash10-0f89-0900000000-2cc8c0c041a2295592e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 10V, Negative-QTOFsplash10-004i-0900000000-8c0deb449c1b4d81b5d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 20V, Negative-QTOFsplash10-004i-0900000000-8c0deb449c1b4d81b5d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[f]quinoline 40V, Negative-QTOFsplash10-004i-0900000000-03b7defd12459c1af3382021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6796
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 ]