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Showing metabocard for 5-Aminoisoquinoline (HMDB0246751)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:45:58 UTC
Update Date2021-09-26 22:56:02 UTC
HMDB IDHMDB0246751
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Aminoisoquinoline
Description5-Aminoisoquinoline 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. Based on a literature review very few articles have been published on 5-Aminoisoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-aminoisoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Aminoisoquinoline 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 HMDB0246751 (5-Aminoisoquinoline)


  Mrv0541 02231217472D          

 11 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 N   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
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for HMDB0246751 (5-Aminoisoquinoline)

HMDB0246751
     RDKit          3D
5-Aminoisoquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
    1.9801    1.5592    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    0.3670    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.8470    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -2.0377   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -2.0208   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.8139   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.7551   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.4373   -0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.5903   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    1.5819    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.3653    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    2.4389   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.5464    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.8433    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -2.9932   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -2.9112   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -1.7038   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    2.5522    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    2.4874    0.0795 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
 11  6  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0246751 (5-Aminoisoquinoline)


  Mrv0541 02231217472D          

 11 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 N   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
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246751

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=CC2=C1C=CN=C2

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

> <INCHI_KEY>
DTVYNUOOZIKEEX-UHFFFAOYSA-N

> <FORMULA>
C9H8N2

> <MOLECULAR_WEIGHT>
144.1732

> <EXACT_MASS>
144.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.210776645101662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isoquinolin-5-amine

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.9161241916666668

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.483200447089391

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
45.051700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminoisoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246751 (5-Aminoisoquinoline)

HMDB0246751
     RDKit          3D
5-Aminoisoquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
    1.9801    1.5592    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    0.3670    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.8470    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -2.0377   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -2.0208   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.8139   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.7551   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.4373   -0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.5903   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    1.5819    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.3653    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    2.4389   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.5464    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.8433    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -2.9932   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -2.9112   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -1.7038   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    2.5522    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    2.4874    0.0795 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
 11  6  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0246751 (5-Aminoisoquinoline)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0246751 (5-Aminoisoquinoline)

COMPND    HMDB0246751
HETATM    1  N1  UNL     1       1.980   1.559   0.104  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.232   0.367   0.042  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.893  -0.847   0.016  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.195  -2.038  -0.046  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.185  -2.021  -0.082  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.855  -0.814  -0.056  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.249  -0.755  -0.091  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.852   0.437  -0.064  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.158   1.590  -0.004  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.787   1.582   0.032  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.134   0.365   0.005  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.784   2.439  -0.373  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.841   1.546   0.710  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.990  -0.843   0.045  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.729  -2.993  -0.066  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.790  -2.911  -0.130  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.759  -1.704  -0.139  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.669   2.552   0.016  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.205   2.487   0.079  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   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9
CONECT    9   10   18
CONECT   10   11   11   19
END
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SMILES for HMDB0246751 (5-Aminoisoquinoline)

NC1=CC=CC2=C1C=CN=C2
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INCHI for HMDB0246751 (5-Aminoisoquinoline)

InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H8N2
Average Molecular Weight144.1732
Monoisotopic Molecular Weight144.068748266
IUPAC Nameisoquinolin-5-amine
Traditional Name5-aminoisoquinoline
CAS Registry NumberNot Available
SMILES
NC1=CC=CC2=C1C=CN=C2
InChI Identifier
InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
InChI KeyDTVYNUOOZIKEEX-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
  • Isoquinoline
  • 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 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
logP1.27ALOGPS
logP0.92ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)5.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.05 m³·mol⁻¹ChemAxon
Polarizability15.21 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
DeepCCS[M+H]+128.20630932474
DeepCCS[M-H]-124.59230932474
DeepCCS[M-2H]-161.93730932474
DeepCCS[M+Na]+137.27230932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+134.532859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-130.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-AminoisoquinolineNC1=CC=CC2=C1C=CN=C22540.3Standard polar33892256
5-AminoisoquinolineNC1=CC=CC2=C1C=CN=C21699.4Standard non polar33892256
5-AminoisoquinolineNC1=CC=CC2=C1C=CN=C21704.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Aminoisoquinoline,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CN=CC=C121719.9Semi standard non polar33892256
5-Aminoisoquinoline,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CN=CC=C121689.0Standard non polar33892256
5-Aminoisoquinoline,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CN=CC=C122181.9Standard polar33892256
5-Aminoisoquinoline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CN=CC=C12)[Si](C)(C)C1780.0Semi standard non polar33892256
5-Aminoisoquinoline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CN=CC=C12)[Si](C)(C)C1799.2Standard non polar33892256
5-Aminoisoquinoline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CN=CC=C12)[Si](C)(C)C2082.2Standard polar33892256
5-Aminoisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CN=CC=C121963.7Semi standard non polar33892256
5-Aminoisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CN=CC=C121868.0Standard non polar33892256
5-Aminoisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CN=CC=C122335.4Standard polar33892256
5-Aminoisoquinoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C2213.0Semi standard non polar33892256
5-Aminoisoquinoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C2202.5Standard non polar33892256
5-Aminoisoquinoline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CN=CC=C12)[Si](C)(C)C(C)(C)C2283.0Standard polar33892256
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 IDDB04605
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63931
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]