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Showing metabocard for Cyclohexanone oxime (HMDB0250654)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:44:58 UTC
Update Date2021-09-26 23:02:15 UTC
HMDB IDHMDB0250654
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclohexanone oxime
DescriptionN-cyclohexylidenehydroxylamine belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). N-cyclohexylidenehydroxylamine is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexanone oxime is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexanone oxime 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 HMDB0250654 (Cyclohexanone oxime)


  Mrv1533004251509462D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    0.7145    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
M  END
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3D MOL for HMDB0250654 (Cyclohexanone oxime)

HMDB0250654
     RDKit          3D
Cyclohexanone oxime
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1426   -0.2706   -0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.6513   -0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    0.3502   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -0.9240   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -1.3044   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -0.2073    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    1.1657    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3517    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.6895   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.7366   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -0.9503   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -2.0920   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -1.8313    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.4316    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -0.2582   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    1.7556   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    1.7426    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    2.3551    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.3234    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0250654 (Cyclohexanone oxime)


  Mrv1533004251509462D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    0.7145    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
M  END
> <DATABASE_ID>
HMDB0250654

> <DATABASE_NAME>
hmdb

> <SMILES>
ON=C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2

> <INCHI_KEY>
VEZUQRBDRNJBJY-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.16

> <EXACT_MASS>
113.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.667187835241005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclohexylidenehydroxylamine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.4976740506666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.959574416109852

> <JCHEM_PKA_STRONGEST_BASIC>
3.258179251932197

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
32.0691

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexanone oxime

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250654 (Cyclohexanone oxime)

HMDB0250654
     RDKit          3D
Cyclohexanone oxime
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1426   -0.2706   -0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.6513   -0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    0.3502   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -0.9240   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -1.3044   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -0.2073    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    1.1657    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3517    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.6895   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.7366   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -0.9503   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -2.0920   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -1.8313    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.4316    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -0.2582   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    1.7556   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    1.7426    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    2.3551    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.3234    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0250654 (Cyclohexanone oxime)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0250654 (Cyclohexanone oxime)

COMPND    HMDB0250654
HETATM    1  O1  UNL     1       3.143  -0.271  -0.720  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.303   0.651  -0.154  1.00  0.00           N  
HETATM    3  C1  UNL     1       1.061   0.350  -0.059  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.562  -0.924  -0.535  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.792  -1.304  -0.014  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.767  -0.207   0.098  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.270   1.166   0.237  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.169   1.352   0.552  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.924  -0.689  -0.266  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.270  -1.737  -0.192  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.625  -0.950  -1.643  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.186  -2.092  -0.693  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.667  -1.831   0.979  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.432  -0.432   0.988  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.490  -0.258  -0.771  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.481   1.756  -0.706  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.839   1.743   1.028  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.513   2.355   0.219  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.354   1.323   1.652  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3
CONECT    3    4    8
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18   19
END
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SMILES for HMDB0250654 (Cyclohexanone oxime)

ON=C1CCCCC1
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INCHI for HMDB0250654 (Cyclohexanone oxime)

InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H11NO
Average Molecular Weight113.16
Monoisotopic Molecular Weight113.084063978
IUPAC NameN-cyclohexylidenehydroxylamine
Traditional Namecyclohexanone oxime
CAS Registry NumberNot Available
SMILES
ON=C1CCCCC1
InChI Identifier
InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2
InChI KeyVEZUQRBDRNJBJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOximes
Direct ParentKetoximes
Alternative Parents
Substituents
  • Ketoxime
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.52ALOGPS
logP1.5ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)11.96ChemAxon
pKa (Strongest Basic)3.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.07 m³·mol⁻¹ChemAxon
Polarizability12.67 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]+130.65130932474
DeepCCS[M-H]-128.44630932474
DeepCCS[M-2H]-163.99330932474
DeepCCS[M+Na]+138.90830932474
AllCCS[M+H]+126.132859911
AllCCS[M+H-H2O]+121.332859911
AllCCS[M+NH4]+130.532859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-130.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.3184 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.38 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1499.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid412.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid147.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid259.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid420.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid467.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)214.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1048.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid302.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1056.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid278.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid326.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate610.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA456.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water108.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclohexanone oximeON=C1CCCCC11890.9Standard polar33892256
Cyclohexanone oximeON=C1CCCCC11032.9Standard non polar33892256
Cyclohexanone oximeON=C1CCCCC11175.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexanone oxime GC-MS (Non-derivatized) - 70eV, Positivesplash10-01po-9000000000-89e462f4bfdb020fae0a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexanone oxime 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 - Cyclohexanone oxime 10V, Positive-QTOFsplash10-03di-1900000000-4f15a1cd4f82607326192016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 20V, Positive-QTOFsplash10-03e9-9400000000-9e8744b30f3bf774a83f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 40V, Positive-QTOFsplash10-014m-9000000000-dd118df7c4c1e74727a02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 10V, Negative-QTOFsplash10-03di-1900000000-d358e91b40858d01a1c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 20V, Negative-QTOFsplash10-03di-4900000000-a2736f85c029ccf2ac422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 40V, Negative-QTOFsplash10-0006-9000000000-5147b2c52b54236401162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 10V, Positive-QTOFsplash10-03di-6900000000-5e80b33968447ee7df372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 20V, Positive-QTOFsplash10-0002-9000000000-3146837a07d2050ee9ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 40V, Positive-QTOFsplash10-0ar1-9000000000-52a5da6a5d5d1f755ed32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 10V, Negative-QTOFsplash10-0006-9400000000-e50da2f43193981ce6ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 20V, Negative-QTOFsplash10-0006-9200000000-e4d55cd18ab0a74f072e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexanone oxime 40V, Negative-QTOFsplash10-0006-9200000000-0fe3838a0816fbc19ab52021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]