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Showing metabocard for 1,2-Dihydroisoquinoline (HMDB0244075)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:16:05 UTC
Update Date2021-09-26 22:51:33 UTC
HMDB IDHMDB0244075
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Dihydroisoquinoline
Description1,2-dihydroisoquinoline belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 1,2-dihydroisoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dihydroisoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dihydroisoquinoline 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 HMDB0244075 (1,2-Dihydroisoquinoline)


  Mrv1652309102123162D          

 10 11  0  0  0  0            999 V2000
    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -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 N   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
  1 10  1  0  0  0  0
M  END
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3D MOL for HMDB0244075 (1,2-Dihydroisoquinoline)

HMDB0244075
     RDKit          3D
1,2-Dihydroisoquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.1780   -1.0788   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.5938   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -0.7178   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -1.2450   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -0.4257   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    0.8923    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.4007    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    0.5742    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    1.1696    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    0.2583    0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -1.6847   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.6050   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -2.2759   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.8137   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    1.5444    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    2.4222    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.4474    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    2.1101   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.6210    0.3617 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  1  0
 10  1  1  0
  8  3  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0244075 (1,2-Dihydroisoquinoline)


  Mrv1652309102123162D          

 10 11  0  0  0  0            999 V2000
    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -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 N   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
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244075

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6,10H,7H2

> <INCHI_KEY>
IOEPOEDBBPRAEI-UHFFFAOYSA-N

> <FORMULA>
C9H9N

> <MOLECULAR_WEIGHT>
131.178

> <EXACT_MASS>
131.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.64236233107338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydroisoquinoline

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.6661621970000002

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.528808352119567

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
42.70869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dihydroisoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244075 (1,2-Dihydroisoquinoline)

HMDB0244075
     RDKit          3D
1,2-Dihydroisoquinoline
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.1780   -1.0788   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.5938   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -0.7178   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -1.2450   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -0.4257   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    0.8923    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.4007    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    0.5742    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    1.1696    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    0.2583    0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -1.6847   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.6050   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -2.2759   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.8137   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    1.5444    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    2.4222    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.4474    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    2.1101   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.6210    0.3617 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  1  0
 10  1  1  0
  8  3  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0244075 (1,2-Dihydroisoquinoline)

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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0244075 (1,2-Dihydroisoquinoline)

COMPND    HMDB0244075
HETATM    1  C1  UNL     1      -2.178  -1.079  -0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.990  -1.594  -0.398  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.184  -0.718  -0.219  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.452  -1.245  -0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.535  -0.426  -0.272  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.376   0.892   0.107  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.142   1.401   0.321  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.014   0.574   0.153  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.322   1.170   0.397  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.385   0.258   0.202  1.00  0.00           N  
HETATM   11  H1  UNL     1      -3.096  -1.685  -0.303  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.845  -2.605  -0.690  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.519  -2.276  -0.733  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.545  -0.814  -0.439  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.256   1.544   0.240  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.942   2.422   0.619  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.313   1.447   1.492  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.442   2.110  -0.213  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.393   0.621   0.362  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10   17   18
CONECT   10   19
END
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SMILES for HMDB0244075 (1,2-Dihydroisoquinoline)

C1NC=CC2=CC=CC=C12
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INCHI for HMDB0244075 (1,2-Dihydroisoquinoline)

InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6,10H,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DihydroisoquinolineMeSH
Chemical FormulaC9H9N
Average Molecular Weight131.178
Monoisotopic Molecular Weight131.073499294
IUPAC Name1,2-dihydroisoquinoline
Traditional Name1,2-dihydroisoquinoline
CAS Registry NumberNot Available
SMILES
C1NC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6,10H,7H2
InChI KeyIOEPOEDBBPRAEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Benzenoid
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Enamine
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
logP1.64ALOGPS
logP1.67ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)7.53ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.71 m³·mol⁻¹ChemAxon
Polarizability14.64 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]-160.52330932474
DeepCCS[M+Na]+135.59330932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+133.832859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-127.632859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DihydroisoquinolineC1NC=CC2=CC=CC=C121952.4Standard polar33892256
1,2-DihydroisoquinolineC1NC=CC2=CC=CC=C121299.2Standard non polar33892256
1,2-DihydroisoquinolineC1NC=CC2=CC=CC=C121358.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Dihydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=CC=CC=C2C11496.7Semi standard non polar33892256
1,2-Dihydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=CC=CC=C2C11453.0Standard non polar33892256
1,2-Dihydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=CC=CC=C2C11944.1Standard polar33892256
1,2-Dihydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC=C2C11722.5Semi standard non polar33892256
1,2-Dihydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC=C2C11647.7Standard non polar33892256
1,2-Dihydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=CC=CC=C2C12162.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dihydroisoquinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-1900000000-df1d5a5a52fa2db3db1a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dihydroisoquinoline 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 - 1,2-Dihydroisoquinoline 10V, Positive-QTOFsplash10-001i-0900000000-f53b130d6fbd7a49b7bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydroisoquinoline 20V, Positive-QTOFsplash10-001i-1900000000-6220023c3f523c21fda12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydroisoquinoline 40V, Positive-QTOFsplash10-0v09-9600000000-c524584480e6e22b7ba92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydroisoquinoline 10V, Negative-QTOFsplash10-001i-0900000000-244a9c7ac26f199509262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydroisoquinoline 20V, Negative-QTOFsplash10-001i-0900000000-48703c81bda1a638ae652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihydroisoquinoline 40V, Negative-QTOFsplash10-004i-0900000000-6f8fd89710f784f08ed22021-10-12Wishart 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 IDC00049061
Chemspider ID373983
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound422511
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 ]