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Showing metabocard for 1-Hydroxyisoquinoline (HMDB0243900)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:07:01 UTC
Update Date2021-09-26 22:51:15 UTC
HMDB IDHMDB0243900
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Hydroxyisoquinoline
Descriptionisoquinolin-1(2H)-one, also known as 1(2H)-isoquinolinone, belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Based on a literature review a significant number of articles have been published on isoquinolin-1(2H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hydroxyisoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hydroxyisoquinoline 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 HMDB0243900 (1-Hydroxyisoquinoline)


  Mrv1652309102123072D          

 11 12  0  0  0  0            999 V2000
   -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
    0.0000   -0.0000    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
  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  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
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3D MOL for HMDB0243900 (1-Hydroxyisoquinoline)

HMDB0243900
     RDKit          3D
1-Hydroxyisoquinoline
 18 19  0  0  0  0  0  0  0  0999 V2000
    1.3544    2.5016    0.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    1.2570    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    0.5588    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -0.7807    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.4000   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.6967   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.3098   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.5755   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.7982   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.3937    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.6764    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.0401    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.3483   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -2.4795   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -2.3810   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.0777   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    1.3658    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    2.4576    0.1503 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0243900 (1-Hydroxyisoquinoline)


  Mrv1652309102123072D          

 11 12  0  0  0  0            999 V2000
   -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
    0.0000   -0.0000    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
  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  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243900

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)

> <INCHI_KEY>
VDBNYAPERZTOOF-UHFFFAOYSA-N

> <FORMULA>
C9H7NO

> <MOLECULAR_WEIGHT>
145.161

> <EXACT_MASS>
145.052763849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.776053949503066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.3242297273333332

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.779231960918114

> <JCHEM_PKA_STRONGEST_BASIC>
-5.264508148236509

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
43.4358

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocarbostyril

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243900 (1-Hydroxyisoquinoline)

HMDB0243900
     RDKit          3D
1-Hydroxyisoquinoline
 18 19  0  0  0  0  0  0  0  0999 V2000
    1.3544    2.5016    0.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    1.2570    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    0.5588    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -0.7807    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.4000   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.6967   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.3098   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.5755   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.7982   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    1.3937    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.6764    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.0401    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.3483   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -2.4795   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -2.3810   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.0777   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    1.3658    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    2.4576    0.1503 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0243900 (1-Hydroxyisoquinoline)

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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+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                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0243900 (1-Hydroxyisoquinoline)

COMPND    HMDB0243900
HETATM    1  O1  UNL     1       1.354   2.502   0.219  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.292   1.257   0.126  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.443   0.559   0.106  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.380  -0.781   0.006  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.136  -1.400  -0.072  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.047  -0.697  -0.052  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.280  -1.310  -0.130  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.458  -0.575  -0.107  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.372   0.798  -0.005  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.127   1.394   0.072  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.047   0.676   0.051  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.383   1.040   0.166  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.302  -1.348  -0.011  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.080  -2.479  -0.152  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.328  -2.381  -0.209  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.419  -1.078  -0.169  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.293   1.366   0.012  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.093   2.458   0.150  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   11
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
END
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SMILES for HMDB0243900 (1-Hydroxyisoquinoline)

O=C1NC=CC2=CC=CC=C12
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INCHI for HMDB0243900 (1-Hydroxyisoquinoline)

InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1(2H)-IsoquinolinoneChEBI
Isoquinolin-1(2H)-oneKEGG
IsocarbostyrilMeSH
Chemical FormulaC9H7NO
Average Molecular Weight145.161
Monoisotopic Molecular Weight145.052763849
IUPAC Name1,2-dihydroisoquinolin-1-one
Traditional Nameisocarbostyril
CAS Registry NumberNot Available
SMILES
O=C1NC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChI KeyVDBNYAPERZTOOF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassIsoquinolones and derivatives
Direct ParentIsoquinolones and derivatives
Alternative Parents
Substituents
  • Isoquinolone
  • Pyridinone
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP1.11ALOGPS
logP1.32ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)12.78ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.44 m³·mol⁻¹ChemAxon
Polarizability14.78 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-2H]-162.6430932474
DeepCCS[M+Na]+137.90730932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-127.232859911
AllCCS[M+HCOO]-128.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-HydroxyisoquinolineO=C1NC=CC2=CC=CC=C122459.7Standard polar33892256
1-HydroxyisoquinolineO=C1NC=CC2=CC=CC=C121567.9Standard non polar33892256
1-HydroxyisoquinolineO=C1NC=CC2=CC=CC=C121749.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Hydroxyisoquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=CC=CC=C2C1=O1737.3Semi standard non polar33892256
1-Hydroxyisoquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=CC=CC=C2C1=O1775.9Standard non polar33892256
1-Hydroxyisoquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=CC=CC=C2C1=O2047.0Standard polar33892256
1-Hydroxyisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC=C2C1=O1920.3Semi standard non polar33892256
1-Hydroxyisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC=C2C1=O1959.5Standard non polar33892256
1-Hydroxyisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC=C2C1=O2174.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxyisoquinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-1900000000-a81e5ec53a6bc80605122021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxyisoquinoline 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 - 1-Hydroxyisoquinoline 61V, Positive-QTOFsplash10-0002-0900000000-a63a074fb2b40b32231d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyisoquinoline 10V, Positive-QTOFsplash10-0002-0900000000-60297ffed5247c54773d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyisoquinoline 20V, Positive-QTOFsplash10-0002-3900000000-c1e30ba18838bb75cfce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyisoquinoline 40V, Positive-QTOFsplash10-004u-9100000000-373df31b6ec3549d819a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyisoquinoline 10V, Negative-QTOFsplash10-0006-0900000000-4469a76adba69b6c728a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyisoquinoline 20V, Negative-QTOFsplash10-0006-0900000000-4469a76adba69b6c728a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxyisoquinoline 40V, Negative-QTOFsplash10-0006-9300000000-ee24ffafce789caac3722021-10-12Wishart 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 ID9864
KEGG Compound IDC06324
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18350
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 ]