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Showing metabocard for Isoquinoline (HMDB0034244)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:02:51 UTC
Update Date2023-02-21 17:24:05 UTC
HMDB IDHMDB0034244
Secondary Accession Numbers
  • HMDB34244
Metabolite Identification
Common NameIsoquinoline
DescriptionIsoquinoline is a flavouring agent Being an analog of pyridine, isoquinoline is a weak base, with a pKb of 8.6. It protonates to form salts upon treatment with strong acids, such as HCl. It forms adducts with Lewis acids, such as BF3. Isoquinoline is a colorless hygroscopic liquid at room temperature with a penetrating, unpleasant odor. Impure samples can appear brownish, as is typical for nitrogen heterocycles. It crystallizes platelets that have a low solubility in water but dissolve well in ethanol, acetone, diethyl ether, carbon disulfide, and other common organic solvents. It is also soluble in dilute acids as the protonated derivative. Isoquinoline is a heterocyclic aromatic organic compound. It is a structural isomer of quinoline. Isoquinoline and quinoline are benzopyridines, which are composed of a benzene ring fused to a pyridine ring. In a broader sense, the term isoquinoline is used to make reference to isoquinoline derivatives. 1-Benzylisoquinoline is the structural backbone in naturally occurring alkaloids including papaverine and morphine. The isoquinoline ring in these natural compound derives from the aromatic amino acid tyrosine
Structure
Data?1677000245
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034244 (Isoquinoline)


  Mrv1652303202018592D          

 10 11  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
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3D MOL for HMDB0034244 (Isoquinoline)

HMDB0034244
     RDKit          3D
Isoquinoline
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.0730    0.9144   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -0.4563   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.3048   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -0.7862   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -1.6417    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.0760    0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.2464    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.0967    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.5825    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    1.4444    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    1.5461   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.8618   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -2.3728   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.7129   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.7055    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    2.1605    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.5162    0.1108 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0034244 (Isoquinoline)


  Mrv1652303202018592D          

 10 11  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034244

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C2C=NC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

> <INCHI_KEY>
AWJUIBRHMBBTKR-UHFFFAOYSA-N

> <FORMULA>
C9H7N

> <MOLECULAR_WEIGHT>
129.1586

> <EXACT_MASS>
129.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.850365607593725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isoquinoline

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.7450501456666665

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.262251802823965

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
40.351299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034244 (Isoquinoline)

HMDB0034244
     RDKit          3D
Isoquinoline
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.0730    0.9144   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -0.4563   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.3048   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -0.7862   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -1.6417    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.0760    0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.2464    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.0967    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.5825    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    1.4444    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    1.5461   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.8618   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -2.3728   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.7129   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.7055    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    2.1605    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.5162    0.1108 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0034244 (Isoquinoline)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    9   10                                                       
CONECT    8    3    5    9                                                  
CONECT    9    4    7    8                                                  
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0034244 (Isoquinoline)

COMPND    HMDB0034244
HETATM    1  C1  UNL     1      -2.073   0.914  -0.222  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.224  -0.456  -0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.146  -1.305  -0.276  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.122  -0.786  -0.049  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.218  -1.642   0.037  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.433  -1.076   0.261  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.591   0.246   0.396  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.507   1.097   0.311  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.251   0.582   0.086  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.825   1.444   0.003  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.949   1.546  -0.296  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.218  -0.862  -0.538  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.251  -2.373  -0.382  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.093  -2.713  -0.071  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.570   0.705   0.576  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.608   2.161   0.415  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.706   2.516   0.111  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5    9
CONECT    5    6    6   14
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10
CONECT   10   17
END
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SMILES for HMDB0034244 (Isoquinoline)

C1=CC=C2C=NC=CC2=C1
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INCHI for HMDB0034244 (Isoquinoline)

InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-BenzazineChEBI
Benzo[c]pyridineChEBI
IsochinolinChEBI
2-AzanaphthaleneHMDB
2-BenzanineHMDB
3,4-BenzopyridineHMDB
benzo(c)PyridineHMDB
BenzopyridineHMDB
beta -QuinolineHMDB
beta-QuinolineHMDB
FEMA 2978HMDB
ISQHMDB
Isoquinoline sulfate (1:1)MeSH, HMDB
Isoquinoline hydrobromideMeSH, HMDB
Isoquinoline hydrochlorideMeSH, HMDB
Isoquinoline hydroiodideMeSH, HMDB
Isoquinoline conjugate acidMeSH, HMDB
Chemical FormulaC9H7N
Average Molecular Weight129.1586
Monoisotopic Molecular Weight129.057849229
IUPAC Nameisoquinoline
Traditional Nameisoquinoline
CAS Registry Number119-65-3
SMILES
C1=CC=C2C=NC=CC2=C1
InChI Identifier
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChI KeyAWJUIBRHMBBTKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassNot Available
Direct ParentIsoquinolines and derivatives
Alternative Parents
Substituents
  • Isoquinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25.5 - 26 °CNot Available
Boiling Point242.00 to 243.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.52 mg/mL at 25 °CNot Available
LogP2.08Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.81 g/LALOGPS
logP2.14ALOGPS
logP1.75ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)5.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.35 m³·mol⁻¹ChemAxon
Polarizability13.85 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]+125.01931661259
DarkChem[M-H]-122.21231661259
DeepCCS[M+H]+127.61430932474
DeepCCS[M-H]-124.50930932474
DeepCCS[M-2H]-161.41430932474
DeepCCS[M+Na]+136.66630932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-124.232859911
AllCCS[M+Na-2H]-125.332859911
AllCCS[M+HCOO]-126.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.92 minutes32390414
Predicted by Siyang on May 30, 202210.9498 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.86 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid72.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1671.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid385.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid120.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid229.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid165.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid362.5 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 Acid460.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)79.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid728.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid155.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1259.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate560.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA279.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water91.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoquinolineC1=CC=C2C=NC=CC2=C11943.0Standard polar33892256
IsoquinolineC1=CC=C2C=NC=CC2=C11240.2Standard non polar33892256
IsoquinolineC1=CC=C2C=NC=CC2=C11246.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isoquinoline EI-B (Non-derivatized)splash10-0fb9-9700000000-153cb7989d20a5d305fe2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isoquinoline EI-B (Non-derivatized)splash10-004i-5900000000-938e708f6f6371c89a902017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isoquinoline EI-B (Non-derivatized)splash10-0fb9-9700000000-153cb7989d20a5d305fe2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isoquinoline EI-B (Non-derivatized)splash10-004i-5900000000-938e708f6f6371c89a902018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoquinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufr-0900000000-58fc23546d7bc648aaff2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoquinoline 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 - Isoquinoline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-fe8f7e7494fe51834c732017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-53932d6a797b58065acf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-3bd6daf754e7fa1a62232017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline LC-ESI-QQ , positive-QTOFsplash10-0fb9-7900000000-c5e6dca63fceb0eb257a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline LC-ESI-QQ , positive-QTOFsplash10-004i-9100000000-a4927588bd0391d5e7682017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-ff5386241f0e22483b362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-ff5386241f0e22483b362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-ff5386241f0e22483b362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-43576b7775a986b95c7e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-7ba509566033d258bb642017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-a52113b66ca5a059f4972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-1631e63f0b49a16871502017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-0f89-0900000000-95ee1aa2d6255c9ec9362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-0ugi-4900000000-1dd979c3c8f2435edd6d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline ESI-ITFT , positive-QTOFsplash10-0fba-9800000000-d91870148f53fbc1391a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-bca894ecef9e1b2fb95e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-87133a5da2b971403b8c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-87133a5da2b971403b8c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isoquinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-aa2de101cd67d3fcfd392017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoquinoline 10V, Positive-QTOFsplash10-001i-0900000000-d3baf54cc19e70a1ec072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoquinoline 20V, Positive-QTOFsplash10-001i-0900000000-f58afd1811d8a3a4d0d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoquinoline 40V, Positive-QTOFsplash10-0ue9-1900000000-4a2becbb485199b25f492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoquinoline 10V, Negative-QTOFsplash10-004i-0900000000-b4be2f7dd0aed898ee512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoquinoline 20V, Negative-QTOFsplash10-004i-0900000000-b2a468601694a7ca84be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoquinoline 40V, Negative-QTOFsplash10-004i-0900000000-416ad6650d560fd353182016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04329
Phenol Explorer Compound IDNot Available
FooDB IDFDB012557
KNApSAcK IDC00055955
Chemspider ID8098
KEGG Compound IDC06323
BioCyc IDISOQUINOLINE
BiGG IDNot Available
Wikipedia LinkIsoquinoline
METLIN IDNot Available
PubChem Compound8405
PDB IDISQ
ChEBI ID16092
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Candenas ML, Naline E, D'Ocon MP, Cortes D, Advenier C: Effects of cularine and other isoquinoline alkaloids on guinea-pig trachea and human bronchus. J Pharm Pharmacol. 1990 Feb;42(2):102-7. [PubMed:1972394 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .