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Showing metabocard for 2-Anilinoethanol (HMDB0245030)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:08:32 UTC
Update Date2021-09-26 22:53:12 UTC
HMDB IDHMDB0245030
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Anilinoethanol
Description2-ANILINOETHANOL, also known as phenylglycinol, belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. Based on a literature review a small amount of articles have been published on 2-ANILINOETHANOL. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-anilinoethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Anilinoethanol 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 HMDB0245030 (2-Anilinoethanol)


  Mrv1652309112100082D          

 10 10  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
   -0.0000    0.0000    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
    0.7145    1.2375    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245030 (2-Anilinoethanol)

HMDB0245030
     RDKit          3D
2-Anilinoethanol
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.9087    0.9479   -0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.0967   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.4345   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -0.4900    0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -0.4079    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -1.2894    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -1.2673    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -0.3061    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.5853   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.5479   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.7579   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.1401    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.9489   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    1.4943   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.3337   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.2371    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -2.0400    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -2.0019    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070   -0.2644    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    1.3636   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    1.2771   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0245030 (2-Anilinoethanol)


  Mrv1652309112100082D          

 10 10  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
   -0.0000    0.0000    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
    0.7145    1.2375    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245030

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCNC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2

> <INCHI_KEY>
MWGATWIBSKHFMR-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.182

> <EXACT_MASS>
137.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.476126538668106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(phenylamino)ethan-1-ol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.7559219313333332

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.588411946219559

> <JCHEM_PKA_STRONGEST_BASIC>
4.203777497499208

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
42.5441

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-phenylethanolamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245030 (2-Anilinoethanol)

HMDB0245030
     RDKit          3D
2-Anilinoethanol
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.9087    0.9479   -0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.0967   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.4345   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -0.4900    0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -0.4079    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -1.2894    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -1.2673    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -0.3061    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.5853   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.5479   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.7579   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.1401    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.9489   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    1.4943   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.3337   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.2371    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -2.0400    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -2.0019    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070   -0.2644    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    1.3636   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    1.2771   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0245030 (2-Anilinoethanol)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-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      -0.000   0.000   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       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245030 (2-Anilinoethanol)

COMPND    HMDB0245030
HETATM    1  O1  UNL     1       3.909   0.948  -0.941  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.073   0.097  -0.243  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.617   0.434  -0.473  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.795  -0.490   0.283  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.632  -0.408   0.256  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.407  -1.289   0.976  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.777  -1.267   0.995  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.423  -0.306   0.249  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.671   0.585  -0.478  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.290   0.548  -0.485  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.842   0.758  -0.667  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.258   0.140   0.849  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.209  -0.949  -0.634  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.391   1.494  -0.206  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.440   0.334  -1.578  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.233  -1.237   0.864  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.860  -2.040   1.557  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.309  -2.002   1.592  1.00  0.00           H  
HETATM   19  H9  UNL     1      -4.507  -0.264   0.245  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.158   1.364  -1.083  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.732   1.277  -1.079  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   21
END
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SMILES for HMDB0245030 (2-Anilinoethanol)

OCCNC1=CC=CC=C1
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INCHI for HMDB0245030 (2-Anilinoethanol)

InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-PhenylethanolamineMeSH
PhenylglycinolMeSH
Chemical FormulaC8H11NO
Average Molecular Weight137.182
Monoisotopic Molecular Weight137.084063978
IUPAC Name2-(phenylamino)ethan-1-ol
Traditional Name(+-)-phenylethanolamine
CAS Registry NumberNot Available
SMILES
OCCNC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChI KeyMWGATWIBSKHFMR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentPhenylalkylamines
Alternative Parents
Substituents
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Monocyclic benzene moiety
  • 1,2-aminoalcohol
  • Secondary amine
  • Alkanolamine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.73ALOGPS
logP0.76ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.54 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings1ChemAxon
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]+128.34230932474
DeepCCS[M-H]-125.13530932474
DeepCCS[M-2H]-162.17530932474
DeepCCS[M+Na]+137.13730932474
AllCCS[M+H]+131.532859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.632859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-133.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AnilinoethanolOCCNC1=CC=CC=C12076.4Standard polar33892256
2-AnilinoethanolOCCNC1=CC=CC=C11359.2Standard non polar33892256
2-AnilinoethanolOCCNC1=CC=CC=C11407.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Anilinoethanol,2TMS,isomer #1C[Si](C)(C)OCCN(C1=CC=CC=C1)[Si](C)(C)C1531.2Semi standard non polar33892256
2-Anilinoethanol,2TMS,isomer #1C[Si](C)(C)OCCN(C1=CC=CC=C1)[Si](C)(C)C1591.5Standard non polar33892256
2-Anilinoethanol,2TMS,isomer #1C[Si](C)(C)OCCN(C1=CC=CC=C1)[Si](C)(C)C1667.1Standard polar33892256
2-Anilinoethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1972.9Semi standard non polar33892256
2-Anilinoethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2022.2Standard non polar33892256
2-Anilinoethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1969.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Anilinoethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-c1387625764d80429aba2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Anilinoethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Anilinoethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Anilinoethanol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Anilinoethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Anilinoethanol 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 - 2-Anilinoethanol 10V, Positive-QTOFsplash10-00dr-2900000000-6559cc634626cbf9f6e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Anilinoethanol 20V, Positive-QTOFsplash10-006x-9600000000-9de4b2814390b61cd70d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Anilinoethanol 40V, Positive-QTOFsplash10-016u-9000000000-63e747517b6693ee010f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Anilinoethanol 10V, Negative-QTOFsplash10-052r-0900000000-3ee31ba400d7a870a25b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Anilinoethanol 20V, Negative-QTOFsplash10-0006-9300000000-484e28bb05a412db73252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Anilinoethanol 40V, Negative-QTOFsplash10-0006-9100000000-1b2da72e9f4901d609d32021-10-12Wishart 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 ID28975
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31235
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 ]