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Showing metabocard for Conduritol epoxide (HMDB0247281)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:17:26 UTC
Update Date2021-09-26 22:56:53 UTC
HMDB IDHMDB0247281
Secondary Accession NumbersNone
Metabolite Identification
Common NameConduritol epoxide
Descriptionconduritol epoxide belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on conduritol epoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Conduritol epoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Conduritol epoxide 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 HMDB0247281 (Conduritol epoxide)


  Mrv1652309112102172D          

 11 12  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
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3D MOL for HMDB0247281 (Conduritol epoxide)

HMDB0250434
     RDKit          3D
Conduritol b epoxide
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.3828    0.2563    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    0.1040   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.2794   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    2.2494   -0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    1.0112    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    1.2513    1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.3294   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.7280   -1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -1.4075   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -1.1487    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -2.2165    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.1705    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -0.0465   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.7547    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    2.2184   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.7765   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    0.5855    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -0.4698   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.4432   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -0.9957    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -2.8720   -0.4163 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  2  1  0
  9  7  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0247281 (Conduritol epoxide)


  Mrv1652309112102172D          

 11 12  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247281

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C2OC2C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H

> <INCHI_KEY>
ZHMWOVGZCINIHW-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.141

> <EXACT_MASS>
162.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.338387328847421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-2.6203060796666673

> <ALOGPS_LOGS>
0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.17814845560562

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455655518319112

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646002117912589

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
32.2649

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247281 (Conduritol epoxide)

HMDB0250434
     RDKit          3D
Conduritol b epoxide
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.3828    0.2563    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    0.1040   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.2794   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    2.2494   -0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    1.0112    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    1.2513    1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.3294   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.7280   -1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -1.4075   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -1.1487    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -2.2165    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.1705    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -0.0465   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.7547    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    2.2184   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.7765   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    0.5855    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -0.4698   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.4432   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -0.9957    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -2.8720   -0.4163 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  2  1  0
  9  7  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0247281 (Conduritol epoxide)

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       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   0.770   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   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    4                                                       
CONECT    9    3                                                            
CONECT   10    2                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0247281 (Conduritol epoxide)

COMPND    HMDB0247281
HETATM    1  O1  UNL     1       1.013   2.188   0.308  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.534   0.910   0.568  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.942   0.870   0.334  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.361   1.949  -0.470  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.344  -0.400  -0.336  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.692  -0.641  -0.003  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.537  -1.592   0.059  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.169  -2.163  -1.038  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.905  -1.481  -0.094  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.305  -0.050  -0.315  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.653   0.063   0.056  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.822   2.347   0.837  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.760   0.683   1.624  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.461   0.973   1.305  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.748   2.677   0.052  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.349  -0.210  -1.439  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.669  -1.127   0.856  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.921  -2.272   0.833  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.549  -2.144   0.529  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.240   0.247  -1.379  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.076  -0.827   0.195  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3   10   13
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6    7   16
CONECT    6   17
CONECT    7    8    9   18
CONECT    8    9
CONECT    9   10   19
CONECT   10   11   20
CONECT   11   21
END
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SMILES for HMDB0247281 (Conduritol epoxide)

OC1C2OC2C(O)C(O)C1O
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INCHI for HMDB0247281 (Conduritol epoxide)

InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Conduritol b epoxideMeSH
Conduritol b-epoxideMeSH
Conduritol C epoxideMeSH
Chemical FormulaC6H10O5
Average Molecular Weight162.141
Monoisotopic Molecular Weight162.052823422
IUPAC Name7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
Traditional Name7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
OC1C2OC2C(O)C(O)C1O
InChI Identifier
InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H
InChI KeyZHMWOVGZCINIHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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-2.7ALOGPS
logP-2.6ChemAxon
logS0.9ALOGPS
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area93.45 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.26 m³·mol⁻¹ChemAxon
Polarizability14.34 ųChemAxon
Number of Rings2ChemAxon
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]+132.87830932474
DeepCCS[M-H]-130.2930932474
DeepCCS[M-2H]-166.65530932474
DeepCCS[M+Na]+141.69830932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.332859911
AllCCS[M+NH4]+142.632859911
AllCCS[M+Na]+143.832859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-129.732859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Conduritol epoxide,1TMS,isomer #1C[Si](C)(C)OC1C(O)C(O)C(O)C2OC211647.8Semi standard non polar33892256
Conduritol epoxide,1TMS,isomer #1C[Si](C)(C)OC1C(O)C(O)C(O)C2OC211432.5Standard non polar33892256
Conduritol epoxide,1TMS,isomer #1C[Si](C)(C)OC1C(O)C(O)C(O)C2OC212863.4Standard polar33892256
Conduritol epoxide,1TMS,isomer #2C[Si](C)(C)OC1C(O)C(O)C2OC2C1O1655.7Semi standard non polar33892256
Conduritol epoxide,1TMS,isomer #2C[Si](C)(C)OC1C(O)C(O)C2OC2C1O1418.2Standard non polar33892256
Conduritol epoxide,1TMS,isomer #2C[Si](C)(C)OC1C(O)C(O)C2OC2C1O2888.0Standard polar33892256
Conduritol epoxide,2TMS,isomer #1C[Si](C)(C)OC1C(O)C(O)C2OC2C1O[Si](C)(C)C1656.6Semi standard non polar33892256
Conduritol epoxide,2TMS,isomer #1C[Si](C)(C)OC1C(O)C(O)C2OC2C1O[Si](C)(C)C1551.3Standard non polar33892256
Conduritol epoxide,2TMS,isomer #1C[Si](C)(C)OC1C(O)C(O)C2OC2C1O[Si](C)(C)C2170.1Standard polar33892256
Conduritol epoxide,2TMS,isomer #2C[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C)C1O1669.1Semi standard non polar33892256
Conduritol epoxide,2TMS,isomer #2C[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C)C1O1561.1Standard non polar33892256
Conduritol epoxide,2TMS,isomer #2C[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C)C1O2268.2Standard polar33892256
Conduritol epoxide,2TMS,isomer #3C[Si](C)(C)OC1C(O)C(O)C(O[Si](C)(C)C)C2OC121660.6Semi standard non polar33892256
Conduritol epoxide,2TMS,isomer #3C[Si](C)(C)OC1C(O)C(O)C(O[Si](C)(C)C)C2OC121551.3Standard non polar33892256
Conduritol epoxide,2TMS,isomer #3C[Si](C)(C)OC1C(O)C(O)C(O[Si](C)(C)C)C2OC122151.1Standard polar33892256
Conduritol epoxide,2TMS,isomer #4C[Si](C)(C)OC1C(O)C2OC2C(O)C1O[Si](C)(C)C1664.6Semi standard non polar33892256
Conduritol epoxide,2TMS,isomer #4C[Si](C)(C)OC1C(O)C2OC2C(O)C1O[Si](C)(C)C1553.0Standard non polar33892256
Conduritol epoxide,2TMS,isomer #4C[Si](C)(C)OC1C(O)C2OC2C(O)C1O[Si](C)(C)C2251.1Standard polar33892256
Conduritol epoxide,3TMS,isomer #1C[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C)C1O[Si](C)(C)C1671.1Semi standard non polar33892256
Conduritol epoxide,3TMS,isomer #1C[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C)C1O[Si](C)(C)C1691.1Standard non polar33892256
Conduritol epoxide,3TMS,isomer #1C[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C)C1O[Si](C)(C)C1925.8Standard polar33892256
Conduritol epoxide,3TMS,isomer #2C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC121671.4Semi standard non polar33892256
Conduritol epoxide,3TMS,isomer #2C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC121692.0Standard non polar33892256
Conduritol epoxide,3TMS,isomer #2C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC121916.3Standard polar33892256
Conduritol epoxide,4TMS,isomer #1C[Si](C)(C)OC1C2OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1715.8Semi standard non polar33892256
Conduritol epoxide,4TMS,isomer #1C[Si](C)(C)OC1C2OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1711.5Standard non polar33892256
Conduritol epoxide,4TMS,isomer #1C[Si](C)(C)OC1C2OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1657.8Standard polar33892256
Conduritol epoxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O)C2OC211920.5Semi standard non polar33892256
Conduritol epoxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O)C2OC211690.7Standard non polar33892256
Conduritol epoxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O)C2OC212887.9Standard polar33892256
Conduritol epoxide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2OC2C1O1929.8Semi standard non polar33892256
Conduritol epoxide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2OC2C1O1689.4Standard non polar33892256
Conduritol epoxide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2OC2C1O2918.3Standard polar33892256
Conduritol epoxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2OC2C1O[Si](C)(C)C(C)(C)C2105.7Semi standard non polar33892256
Conduritol epoxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2OC2C1O[Si](C)(C)C(C)(C)C2027.5Standard non polar33892256
Conduritol epoxide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C(O)C2OC2C1O[Si](C)(C)C(C)(C)C2356.8Standard polar33892256
Conduritol epoxide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C(C)(C)C)C1O2099.7Semi standard non polar33892256
Conduritol epoxide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C(C)(C)C)C1O2037.1Standard non polar33892256
Conduritol epoxide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C(C)(C)C)C1O2434.1Standard polar33892256
Conduritol epoxide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC122101.6Semi standard non polar33892256
Conduritol epoxide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC122025.3Standard non polar33892256
Conduritol epoxide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC122350.0Standard polar33892256
Conduritol epoxide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O)C1O[Si](C)(C)C(C)(C)C2103.9Semi standard non polar33892256
Conduritol epoxide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O)C1O[Si](C)(C)C(C)(C)C2039.1Standard non polar33892256
Conduritol epoxide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O)C1O[Si](C)(C)C(C)(C)C2423.3Standard polar33892256
Conduritol epoxide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2344.6Semi standard non polar33892256
Conduritol epoxide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2372.0Standard non polar33892256
Conduritol epoxide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(O)C2OC2C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2292.1Standard polar33892256
Conduritol epoxide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC122354.4Semi standard non polar33892256
Conduritol epoxide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC122370.0Standard non polar33892256
Conduritol epoxide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC122285.4Standard polar33892256
Conduritol epoxide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C2OC2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2562.0Semi standard non polar33892256
Conduritol epoxide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C2OC2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2489.7Standard non polar33892256
Conduritol epoxide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C2OC2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2188.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol epoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-9300000000-8871be4fa6006e6db39b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol epoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol epoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Conduritol epoxide 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 - Conduritol epoxide 10V, Positive-QTOFsplash10-03fr-0900000000-77a7cb3effffa326851e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol epoxide 20V, Positive-QTOFsplash10-03di-3900000000-100a95113d2adc57782d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol epoxide 40V, Positive-QTOFsplash10-03di-8900000000-1b6352edb88d7a0be44a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol epoxide 10V, Negative-QTOFsplash10-03di-0900000000-5e0bb33c1b91266a47bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol epoxide 20V, Negative-QTOFsplash10-0btc-9600000000-5e4c85c3a2c9a7d3a1342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Conduritol epoxide 40V, Negative-QTOFsplash10-01ox-9400000000-130e437630d75ddaf7f92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID2757
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2859
PDB IDNot Available
ChEBI ID67235
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 ]