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Showing metabocard for (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one (HMDB0258054)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:14:16 UTC
Update Date2021-09-26 23:14:43 UTC
HMDB IDHMDB0258054
Secondary Accession NumbersNone
Metabolite Identification
Common Name(3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one
Description3,4,5,6-tetrahydroxyoxepan-2-one belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Based on a literature review very few articles have been published on 3,4,5,6-tetrahydroxyoxepan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3r,4r,5s,6r)-3,4,5,6-tetrahydroxyoxepan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one 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 HMDB0258054 ((3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one)


  Mrv1652309112121142D          

 12 12  0  0  0  0            999 V2000
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1874    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258054 ((3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one)

HMDB0258054
     RDKit          3D
(3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one
 22 22  0  0  0  0  0  0  0  0999 V2000
    1.5653   -2.7244    0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -1.7056    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -1.7607    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.9311    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.2152   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.2550    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.7940   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.1999   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    0.7433    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.8671    1.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.5633   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.4416    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -0.5898    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.5925    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -0.0365   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    2.0528   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.8788   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.3018   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    1.5468   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    1.4168    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.6943   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.3719   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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 11  1  0
 11 12  1  0
 11  2  1  0
  4 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
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0258054 ((3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one)


  Mrv1652309112121142D          

 12 12  0  0  0  0            999 V2000
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1874    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258054

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-5,7-10H,1H2

> <INCHI_KEY>
WTXGYGWMPUGBAL-UHFFFAOYSA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738042

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.17045498873411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6-tetrahydroxyoxepan-2-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-2.745273186

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.906875629542832

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613432379830346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5331414100681213

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
34.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrahydroxyoxepan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258054 ((3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one)

HMDB0258054
     RDKit          3D
(3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one
 22 22  0  0  0  0  0  0  0  0999 V2000
    1.5653   -2.7244    0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -1.7056    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -1.7607    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.9311    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.2152   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.2550    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.7940   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.1999   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    0.7433    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.8671    1.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.5633   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.4416    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -0.5898    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.5925    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -0.0365   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    2.0528   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.8788   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.3018   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    1.5468   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    1.4168    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.6943   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.3719   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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 11  1  0
 11 12  1  0
 11  2  1  0
  4 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
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0258054 ((3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one)

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       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.211   1.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.599   4.085   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.986   1.876   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.993   2.837   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.633   0.032   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.161  -2.216   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.037  -2.216   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    1                                                       
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0258054 ((3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one)

COMPND    HMDB0258054
HETATM    1  O1  UNL     1       1.565  -2.724   0.631  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.871  -1.706   0.405  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.447  -1.761   0.712  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.555  -0.931   0.702  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.589   0.215  -0.191  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.330   1.255   0.427  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.342   0.794  -0.708  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.005   0.200  -1.945  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.854   0.743   0.160  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.611   0.867   1.503  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.587  -0.563  -0.172  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.890  -0.442   0.274  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.711  -0.590   1.770  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.439  -1.592   0.518  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.220  -0.037  -1.099  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.203   2.053  -0.121  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.524   1.879  -0.968  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.773  -0.302  -2.289  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.577   1.547  -0.137  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.323   1.417   1.943  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.587  -0.694  -1.273  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.272   0.372  -0.141  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5   13   14
CONECT    5    6    7   15
CONECT    6   16
CONECT    7    8    9   17
CONECT    8   18
CONECT    9   10   11   19
CONECT   10   20
CONECT   11   12   21
CONECT   12   22
END
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SMILES for HMDB0258054 ((3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one)

OC1COC(=O)C(O)C(O)C1O
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INCHI for HMDB0258054 ((3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one)

InChI=1S/C6H10O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-5,7-10H,1H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H10O6
Average Molecular Weight178.14
Monoisotopic Molecular Weight178.047738042
IUPAC Name3,4,5,6-tetrahydroxyoxepan-2-one
Traditional Name3,4,5,6-tetrahydroxyoxepan-2-one
CAS Registry NumberNot Available
SMILES
OC1COC(=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C6H10O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-5,7-10H,1H2
InChI KeyWTXGYGWMPUGBAL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassNot Available
Direct ParentLactones
Alternative Parents
Substituents
  • Caprolactone
  • Oxepane
  • 1,2-diol
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-2.3ALOGPS
logP-2.7ChemAxon
logS0.51ALOGPS
pKa (Strongest Acidic)11.61ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.78 m³·mol⁻¹ChemAxon
Polarizability15.17 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]+137.0930932474
DeepCCS[M-H]-134.09830932474
DeepCCS[M-2H]-170.94330932474
DeepCCS[M+Na]+146.21530932474
AllCCS[M+H]+139.832859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-131.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-oneOC1COC(=O)C(O)C(O)C1O4013.0Standard polar33892256
(3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-oneOC1COC(=O)C(O)C(O)C1O1784.4Standard non polar33892256
(3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-oneOC1COC(=O)C(O)C(O)C1O1726.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rl-9400000000-9e4502053b3fe09f123e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3R,4R,5S,6R)-3,4,5,6-Tetrahydroxyoxepan-2-one GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID10637462
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15300729
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 ]