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Showing metabocard for Conduritol B (HMDB0250433)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:26:18 UTC
Update Date2021-09-26 23:01:53 UTC
HMDB IDHMDB0250433
Secondary Accession NumbersNone
Metabolite Identification
Common NameConduritol B
Descriptionconduritol belongs to the class of organic compounds known as cyclitols and derivatives. Cyclitols and derivatives are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom. conduritol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Conduritol b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Conduritol B 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 HMDB0250433 (Conduritol B)


  Mrv1533004161504452D          

 10 10  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0250433 (Conduritol B)

HMDB0250433
     RDKit          3D
Conduritol B
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.3535    1.2205    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.7641    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.6745   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    1.2777   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.0116    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -0.4056   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -1.1029   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -1.7331   -1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -0.5648   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -1.4365    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    1.5417    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.6328    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.5756   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.8192   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.2746    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.0030    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.8336    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -2.5731   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.4275   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.7183   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0250433 (Conduritol B)


  Mrv1533004161504452D          

 10 10  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250433

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C=CC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H

> <INCHI_KEY>
LRUBQXAKGXQBHA-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.142

> <EXACT_MASS>
146.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.365826730910687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohex-5-ene-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-1.9941240946666667

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.68564452444308

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696148840327574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3494846981628417

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
34.1686

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
conduritol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250433 (Conduritol B)

HMDB0250433
     RDKit          3D
Conduritol B
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.3535    1.2205    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.7641    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.6745   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    1.2777   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.0116    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -0.4056   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -1.1029   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -1.7331   -1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -0.5648   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -1.4365    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    1.5417    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.6328    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.5756   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.8192   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    0.2746    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.0030    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.8336    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -2.5731   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.4275   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.7183   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0250433 (Conduritol B)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   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  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   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 HMDB0250433 (Conduritol B)

COMPND    HMDB0250433
HETATM    1  O1  UNL     1      -2.353   1.220   0.692  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.053   0.764   0.526  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.246   1.675  -0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.009   1.278  -0.506  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.361   0.012   0.190  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.643  -0.406  -0.192  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.385  -1.103  -0.080  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.729  -1.733  -1.274  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.013  -0.565  -0.210  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.969  -1.437   0.302  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.489   1.542   1.620  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.601   0.633   1.528  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.604   2.576  -0.793  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.731   1.819  -1.102  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.382   0.275   1.290  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.335   0.003   0.353  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.358  -1.834   0.772  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.228  -2.573  -1.090  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.218  -0.427  -1.299  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.612  -1.718  -0.392  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    9   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6    7   15
CONECT    6   16
CONECT    7    8    9   17
CONECT    8   18
CONECT    9   10   19
CONECT   10   20
END
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SMILES for HMDB0250433 (Conduritol B)

OC1C=CC(O)C(O)C1O
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INCHI for HMDB0250433 (Conduritol B)

InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Conduritol CMeSH
Conduritol b, (1R-(1alpha,2alpha,3beta,4alpha))-isomerMeSH
5-Cyclohexene-1,2,3,4-tetrolMeSH
Conduritol b, (1alpha,2alpha,3alpha,4beta)-isomerMeSH
Conduritol aMeSH
Conduritol b, (1alpha,2beta,3beta,4alpha)-isomerMeSH
Conduritol bMeSH
Chemical FormulaC6H10O4
Average Molecular Weight146.142
Monoisotopic Molecular Weight146.057908802
IUPAC Namecyclohex-5-ene-1,2,3,4-tetrol
Traditional Nameconduritol
CAS Registry NumberNot Available
SMILES
OC1C=CC(O)C(O)C1O
InChI Identifier
InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H
InChI KeyLRUBQXAKGXQBHA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclitols and derivatives. Cyclitols and derivatives are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclitols and derivatives
Alternative Parents
Substituents
  • Cyclitol or derivatives
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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
logP-2.3ALOGPS
logP-2ChemAxon
logS0.42ALOGPS
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.17 m³·mol⁻¹ChemAxon
Polarizability13.37 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]+133.29930932474
DeepCCS[M-H]-130.84430932474
DeepCCS[M-2H]-167.35230932474
DeepCCS[M+Na]+142.31130932474
AllCCS[M+H]+135.532859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-129.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Conduritol BOC1C=CC(O)C(O)C1O3209.1Standard polar33892256
Conduritol BOC1C=CC(O)C(O)C1O1596.5Standard non polar33892256
Conduritol BOC1C=CC(O)C(O)C1O1360.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (Non-derivatized) - 70eV, Positivesplash10-0570-9300000000-6b54385bb44075e1681e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol B GC-MS (TBDMS_4_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol B 10V, Positive-QTOFsplash10-03fr-0900000000-d63874245a2097d43de12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol B 20V, Positive-QTOFsplash10-090a-9400000000-d5cf920f66c2d7b1b54e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol B 40V, Positive-QTOFsplash10-052o-9000000000-a9484e0e44084f137ad52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol B 10V, Negative-QTOFsplash10-002b-2900000000-47b87541b94213580f892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol B 20V, Negative-QTOFsplash10-0a4i-9100000000-5d2e5e97942330ae42812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol B 40V, Negative-QTOFsplash10-0a4i-9100000000-a9c3b153899fed53b1332021-10-12Wishart 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 LinkConduritol
METLIN IDNot Available
PubChem Compound136345
PDB IDNot Available
ChEBI ID67218
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 ]