Hmdb loader

Showing metabocard for 1,5-Isoquinolinediol (HMDB0244237)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:24:41 UTC
Update Date2021-09-26 22:51:51 UTC
HMDB IDHMDB0244237
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,5-Isoquinolinediol
Description1,5-Isoquinolinediol 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. Based on a literature review a significant number of articles have been published on 1,5-Isoquinolinediol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,5-isoquinolinediol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,5-Isoquinolinediol 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 HMDB0244237 (1,5-Isoquinolinediol)


  Mrv1652309102123242D          

 12 13  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
    0.0000   -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
    1.4289   -2.4750    0.0000 O   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
    0.0000    0.8250    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244237 (1,5-Isoquinolinediol)

HMDB0244237
     RDKit          3D
1,5-Isoquinolinediol
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3974   -1.8116   -0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.7235   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.3550   -0.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    1.5232    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.6078    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    0.4819    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.5253    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.7536    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -0.5883    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -1.7804   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -1.8256   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.7048   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    0.3378   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    2.4116    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    2.5338    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    1.8405    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -0.5402    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -2.6467   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -2.7493   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  6  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0244237 (1,5-Isoquinolinediol)


  Mrv1652309102123242D          

 12 13  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
    0.0000   -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
    1.4289   -2.4750    0.0000 O   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
    0.0000    0.8250    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244237

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC2=C1C=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)

> <INCHI_KEY>
LFUJIPVWTMGYDG-UHFFFAOYSA-N

> <FORMULA>
C9H7NO2

> <MOLECULAR_WEIGHT>
161.16

> <EXACT_MASS>
161.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.668819525947967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1,2-dihydroisoquinolin-1-one

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.0206644056666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.816964525917506

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.71594137545521

> <JCHEM_PKA_STRONGEST_BASIC>
-5.353007903689356

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
45.416700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1(2H)-isoquinolinone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244237 (1,5-Isoquinolinediol)

HMDB0244237
     RDKit          3D
1,5-Isoquinolinediol
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3974   -1.8116   -0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.7235   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.3550   -0.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    1.5232    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.6078    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    0.4819    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.5253    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.7536    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -0.5883    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -1.7804   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -1.8256   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.7048   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    0.3378   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    2.4116    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    2.5338    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    1.8405    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -0.5402    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -2.6467   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -2.7493   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  6  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

PDB for HMDB0244237 (1,5-Isoquinolinediol)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10    1                                                       
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
Download

3D PDB for HMDB0244237 (1,5-Isoquinolinediol)

COMPND    HMDB0244237
HETATM    1  O1  UNL     1       2.397  -1.812  -0.634  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.846  -0.724  -0.354  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.642   0.355  -0.229  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.045   1.523   0.073  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.660   1.608   0.247  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.129   0.482   0.111  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.506   0.525   0.276  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.076   1.754   0.586  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.304  -0.588   0.144  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.678  -1.780  -0.166  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.307  -1.826  -0.330  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.489  -0.705  -0.196  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.680   0.338  -0.350  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.656   2.412   0.181  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.190   2.534   0.485  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.076   1.841   0.717  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.387  -0.540   0.276  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.320  -2.647  -0.266  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.177  -2.749  -0.570  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   16
CONECT    9   10   10   17
CONECT   10   11   18
CONECT   11   12   12   19
END
Download

SMILES for HMDB0244237 (1,5-Isoquinolinediol)

OC1=CC=CC2=C1C=CNC2=O
Download

INCHI for HMDB0244237 (1,5-Isoquinolinediol)

InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,5-DihydroxyisoquinolineChEBI
5-Hydroxy-1(2H)-isoquinolinoneChEBI
Chemical FormulaC9H7NO2
Average Molecular Weight161.16
Monoisotopic Molecular Weight161.047678469
IUPAC Name5-hydroxy-1,2-dihydroisoquinolin-1-one
Traditional Name5-hydroxy-1(2H)-isoquinolinone
CAS Registry NumberNot Available
SMILES
OC1=CC=CC2=C1C=CNC2=O
InChI Identifier
InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)
InChI KeyLFUJIPVWTMGYDG-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Hydroxypyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP0.74ALOGPS
logP1.02ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.72ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.42 m³·mol⁻¹ChemAxon
Polarizability15.67 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.93330932474
DeepCCS[M-H]-126.69830932474
DeepCCS[M-2H]-163.72130932474
DeepCCS[M+Na]+138.96230932474
AllCCS[M+H]+136.332859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.632859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-131.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,5-IsoquinolinediolOC1=CC=CC2=C1C=CNC2=O2799.6Standard polar33892256
1,5-IsoquinolinediolOC1=CC=CC2=C1C=CNC2=O1883.0Standard non polar33892256
1,5-IsoquinolinediolOC1=CC=CC2=C1C=CNC2=O1952.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,5-Isoquinolinediol,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC2=C1C=CN([Si](C)(C)C)C2=O1982.9Semi standard non polar33892256
1,5-Isoquinolinediol,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC2=C1C=CN([Si](C)(C)C)C2=O2040.0Standard non polar33892256
1,5-Isoquinolinediol,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC2=C1C=CN([Si](C)(C)C)C2=O2097.5Standard polar33892256
1,5-Isoquinolinediol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C=CN([Si](C)(C)C(C)(C)C)C2=O2438.4Semi standard non polar33892256
1,5-Isoquinolinediol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C=CN([Si](C)(C)C(C)(C)C)C2=O2437.0Standard non polar33892256
1,5-Isoquinolinediol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C=CN([Si](C)(C)C(C)(C)C)C2=O2345.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Isoquinolinediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-0900000000-777cfa6ef95a2ee154b82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Isoquinolinediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Isoquinolinediol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Isoquinolinediol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Isoquinolinediol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Isoquinolinediol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Isoquinolinediol 10V, Positive-QTOFsplash10-03di-0900000000-d2b094746088a17847e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Isoquinolinediol 20V, Positive-QTOFsplash10-03di-0900000000-252e46538cbff7e73b1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Isoquinolinediol 40V, Positive-QTOFsplash10-0a7i-8900000000-bf6b76b4f9c5e1bee4392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Isoquinolinediol 10V, Negative-QTOFsplash10-03di-0900000000-29ea448bd0cee5fb98df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Isoquinolinediol 20V, Negative-QTOFsplash10-03di-0900000000-90114fe4520cd88399fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Isoquinolinediol 40V, Negative-QTOFsplash10-001l-5900000000-516bff0f46f2520f4af22021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID1300
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1340
PDB IDNot Available
ChEBI ID64044
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 ]