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Showing metabocard for 2-Aminoquinoline (HMDB0034175)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:58:06 UTC
Update Date2023-02-21 17:23:59 UTC
HMDB IDHMDB0034175
Secondary Accession Numbers
  • HMDB34175
Metabolite Identification
Common Name2-Aminoquinoline
Description2-Aminoquinoline belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. 2-Aminoquinoline has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2-aminoquinoline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Aminoquinoline.
Structure
Data?1677000239
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034175 (2-Aminoquinoline)


  Mrv1652304272019222D          

 11 12  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034175 (2-Aminoquinoline)

HMDB0034175
     RDKit          3D
2-Aminoquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.3852    0.7485    0.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.2408    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.1258    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -1.5918    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7067    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -1.1099   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.1828   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    1.1505   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    1.6080   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.6453    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.0586    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.6643   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.2005    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -1.8502    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -2.6615    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -2.1709   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -0.4648   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.9114   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    2.6364   -0.0738 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  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0034175 (2-Aminoquinoline)


  Mrv1652304272019222D          

 11 12  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034175

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)

> <INCHI_KEY>
GCMNJUJAKQGROZ-UHFFFAOYSA-N

> <FORMULA>
C9H8N2

> <MOLECULAR_WEIGHT>
144.1732

> <EXACT_MASS>
144.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.48483754836457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
quinolin-2-amine

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.8964320473333331

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.159845836453232

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
44.9932

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034175 (2-Aminoquinoline)

HMDB0034175
     RDKit          3D
2-Aminoquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.3852    0.7485    0.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.2408    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.1258    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -1.5918    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7067    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -1.1099   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.1828   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    1.1505   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    1.6080   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.6453    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.0586    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.6643   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.2005    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -1.8502    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -2.6615    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -2.1709   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -0.4648   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.9114   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    2.6364   -0.0738 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  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0034175 (2-Aminoquinoline)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.390   1.334   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    3    5    8                                                  
CONECT    8    4    7   11                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0034175 (2-Aminoquinoline)

COMPND    HMDB0034175
HETATM    1  N1  UNL     1       3.385   0.749   0.386  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.063   0.241   0.260  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.833  -1.126   0.253  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.525  -1.592   0.127  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.514  -0.707   0.013  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.840  -1.110  -0.115  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.857  -0.183  -0.228  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.553   1.151  -0.214  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.242   1.608  -0.088  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.255   0.645   0.023  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.019   1.059   0.145  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.685   1.664  -0.015  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.091   0.200   0.893  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.630  -1.850   0.341  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.299  -2.661   0.117  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.072  -2.171  -0.126  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.886  -0.465  -0.328  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.329   1.911  -0.300  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.981   2.636  -0.074  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   11
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   10
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11
END
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SMILES for HMDB0034175 (2-Aminoquinoline)

N=C1NC2=CC=CC=C2C=C1
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INCHI for HMDB0034175 (2-Aminoquinoline)

InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Quinolin-2-ylamineChEMBL, HMDB
Quinolin-2-amineChEMBL, HMDB
2-amino-QuinolineHMDB
2-QuinolinamineHMDB
2-Quinolinamine, 9ciHMDB
a-AminoquinolineHMDB
AminoquinolineHMDB
Fragment 19HMDB
QuinolinamineHMDB
Chemical FormulaC9H8N2
Average Molecular Weight144.1732
Monoisotopic Molecular Weight144.068748266
IUPAC Namequinolin-2-amine
Traditional Name2-aminoquinoline
CAS Registry Number580-22-3
SMILES
N=C1NC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)
InChI KeyGCMNJUJAKQGROZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassAminoquinolines and derivatives
Direct ParentAminoquinolines and derivatives
Alternative Parents
Substituents
  • Aminoquinoline
  • Aminopyridine
  • Imidolactam
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point131.5 - 132.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.87Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.23 g/LALOGPS
logP1.47ALOGPS
logP1.9ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)6.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.99 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.26731661259
DarkChem[M-H]-128.5631661259
DeepCCS[M+H]+131.28630932474
DeepCCS[M-H]-128.4230932474
DeepCCS[M-2H]-165.29130932474
DeepCCS[M+Na]+140.71830932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+134.132859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-129.132859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminoquinolineNC1=NC2=C(C=CC=C2)C=C12460.7Standard polar33892256
2-AminoquinolineNC1=NC2=C(C=CC=C2)C=C11509.1Standard non polar33892256
2-AminoquinolineNC1=NC2=C(C=CC=C2)C=C11582.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminoquinoline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C=CC=CC2=N11613.5Semi standard non polar33892256
2-Aminoquinoline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C=CC=CC2=N11650.8Standard non polar33892256
2-Aminoquinoline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C1691.0Semi standard non polar33892256
2-Aminoquinoline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C1782.1Standard non polar33892256
2-Aminoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C=CC=CC2=N11860.5Semi standard non polar33892256
2-Aminoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C=CC=CC2=N11822.6Standard non polar33892256
2-Aminoquinoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C2092.5Semi standard non polar33892256
2-Aminoquinoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C2187.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoquinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-0900000000-d0b10ae912e443d5ccd52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoquinoline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoquinoline 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 - 2-Aminoquinoline 10V, Positive-QTOFsplash10-0002-0900000000-c95c7cc47ce31b732a962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 20V, Positive-QTOFsplash10-0002-0900000000-fa46f8e1aada1d3796942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 40V, Positive-QTOFsplash10-0002-2900000000-83ca285de1492230a8432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 10V, Negative-QTOFsplash10-0006-0900000000-6ecf871b542900bc93052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 20V, Negative-QTOFsplash10-0006-0900000000-6ecf871b542900bc93052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 40V, Negative-QTOFsplash10-0006-5900000000-d73551455327c40ec9992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 10V, Positive-QTOFsplash10-0002-0900000000-95bbe2b7dfc9b9638ba02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 20V, Positive-QTOFsplash10-0002-0900000000-6d8ebb9cce48e66d52712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 40V, Positive-QTOFsplash10-0gb9-3900000000-5d880d522c8af38535212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 10V, Negative-QTOFsplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 20V, Negative-QTOFsplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoquinoline 40V, Negative-QTOFsplash10-00kf-5900000000-6c8a137dd15e281626442021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012467
KNApSAcK IDC00055407
Chemspider ID10901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAminoquinoline
METLIN IDNot Available
PubChem Compound11379
PDB ID2AQ
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .