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Showing metabocard for N-Hydroxyphenetidine (HMDB0255158)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:44:04 UTC
Update Date2021-09-26 23:09:45 UTC
HMDB IDHMDB0255158
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Hydroxyphenetidine
DescriptionN-Hydroxyphenetidine belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on N-Hydroxyphenetidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-hydroxyphenetidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Hydroxyphenetidine 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 HMDB0255158 (N-Hydroxyphenetidine)


  Mrv1652309112116442D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 O   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   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0255158 (N-Hydroxyphenetidine)

HMDB0255158
     RDKit          3D
N-Hydroxyphenetidine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.1096    0.2913    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -1.1381    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.3566   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -0.6761   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -0.9977   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -0.3532   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.5864   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    1.2558   -0.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.7087    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.9052    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    0.2556    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.7601    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.2636   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    0.8583   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -1.7935    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.3660    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.7440   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.5715   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    2.1365   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -0.1722   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.6383    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.5091    1.2427 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0255158 (N-Hydroxyphenetidine)


  Mrv1652309112116442D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 O   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   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255158

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=C(NO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c1-2-11-8-5-3-7(9-10)4-6-8/h3-6,9-10H,2H2,1H3

> <INCHI_KEY>
BZMRNEWNOBBZCH-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.181

> <EXACT_MASS>
153.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.484892586177395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-ethoxyphenyl)hydroxylamine

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.6806524136666663

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.24576884434471

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.099638794818095

> <JCHEM_PKA_STRONGEST_BASIC>
6.27573247361577

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
44.25699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-ethoxyphenyl)hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255158 (N-Hydroxyphenetidine)

HMDB0255158
     RDKit          3D
N-Hydroxyphenetidine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.1096    0.2913    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -1.1381    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.3566   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -0.6761   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -0.9977   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -0.3532   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.5864   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    1.2558   -0.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.7087    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.9052    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    0.2556    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.7601    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.2636   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    0.8583   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -1.7935    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.3660    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.7440   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.5715   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    2.1365   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -0.1722   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.6383    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.5091    1.2427 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0255158 (N-Hydroxyphenetidine)

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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0255158 (N-Hydroxyphenetidine)

COMPND    HMDB0255158
HETATM    1  C1  UNL     1      -3.110   0.291   0.259  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.644  -1.138   0.372  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.622  -1.357  -0.550  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.438  -0.676  -0.504  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.477  -0.998  -1.508  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.684  -0.353  -1.520  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.980   0.586  -0.562  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.240   1.256  -0.578  1.00  0.00           N  
HETATM    9  O2  UNL     1       4.260   0.709   0.102  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.073   0.905   0.434  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.150   0.256   0.450  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.201   0.760   1.254  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.113   0.264  -0.264  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.454   0.858  -0.448  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.514  -1.793   0.100  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.338  -1.366   1.421  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.232  -1.744  -2.263  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.429  -0.572  -2.283  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.303   2.137  -1.119  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.452  -0.172  -0.326  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.300   1.638   1.184  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.847   0.509   1.243  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   10
CONECT    8    9   19
CONECT    9   20
CONECT   10   11   11   21
CONECT   11   22
END
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SMILES for HMDB0255158 (N-Hydroxyphenetidine)

CCOC1=CC=C(NO)C=C1
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INCHI for HMDB0255158 (N-Hydroxyphenetidine)

InChI=1S/C8H11NO2/c1-2-11-8-5-3-7(9-10)4-6-8/h3-6,9-10H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H11NO2
Average Molecular Weight153.181
Monoisotopic Molecular Weight153.078978598
IUPAC NameN-(4-ethoxyphenyl)hydroxylamine
Traditional NameN-(4-ethoxyphenyl)hydroxylamine
CAS Registry NumberNot Available
SMILES
CCOC1=CC=C(NO)C=C1
InChI Identifier
InChI=1S/C8H11NO2/c1-2-11-8-5-3-7(9-10)4-6-8/h3-6,9-10H,2H2,1H3
InChI KeyBZMRNEWNOBBZCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • N-phenylhydroxylamine
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Arylhydroxamate
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • N-organohydroxylamine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • 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
logP1.54ALOGPS
logP1.68ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)6.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.26 m³·mol⁻¹ChemAxon
Polarizability16.48 ųChemAxon
Number of Rings1ChemAxon
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]+131.70430932474
DeepCCS[M-H]-127.87530932474
DeepCCS[M-2H]-165.33330932474
DeepCCS[M+Na]+140.87330932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.232859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+139.032859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-HydroxyphenetidineCCOC1=CC=C(NO)C=C12191.7Standard polar33892256
N-HydroxyphenetidineCCOC1=CC=C(NO)C=C11489.9Standard non polar33892256
N-HydroxyphenetidineCCOC1=CC=C(NO)C=C11513.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Hydroxyphenetidine,1TMS,isomer #1CCOC1=CC=C(N(O)[Si](C)(C)C)C=C11610.4Semi standard non polar33892256
N-Hydroxyphenetidine,1TMS,isomer #1CCOC1=CC=C(N(O)[Si](C)(C)C)C=C11611.0Standard non polar33892256
N-Hydroxyphenetidine,1TMS,isomer #1CCOC1=CC=C(N(O)[Si](C)(C)C)C=C11920.8Standard polar33892256
N-Hydroxyphenetidine,1TBDMS,isomer #1CCOC1=CC=C(N(O)[Si](C)(C)C(C)(C)C)C=C11822.2Semi standard non polar33892256
N-Hydroxyphenetidine,1TBDMS,isomer #1CCOC1=CC=C(N(O)[Si](C)(C)C(C)(C)C)C=C11786.5Standard non polar33892256
N-Hydroxyphenetidine,1TBDMS,isomer #1CCOC1=CC=C(N(O)[Si](C)(C)C(C)(C)C)C=C12065.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Hydroxyphenetidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-3900000000-b75ba22e01f8a59221e32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Hydroxyphenetidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID97209
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108115
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 ]