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Showing metabocard for 4,4'-Oxydi-2-butanol (HMDB0245040)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:09:04 UTC
Update Date2021-09-26 22:53:13 UTC
HMDB IDHMDB0245040
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,4'-Oxydi-2-butanol
Description4,4'-Oxydi-2-butanol, also known as DHDBE or debutil, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on 4,4'-Oxydi-2-butanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,4'-oxydi-2-butanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,4'-Oxydi-2-butanol 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 HMDB0245040 (4,4'-Oxydi-2-butanol)


  Mrv1652309112100092D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for HMDB0245040 (4,4'-Oxydi-2-butanol)

HMDB0245040
     RDKit          3D
4,4'-Oxydi-2-butanol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.4730    0.0084    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.2539   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    0.7685   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -0.4215    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -0.6886    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.4330   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.3300   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.1879    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.1092   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.0338    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.1893   -1.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -0.6827   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    1.0484   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -0.1881    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.1772   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.6442   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -1.2429    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.5050    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.8410    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.5779   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.5141   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    1.2415   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.7462    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.0445    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.8064   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -0.9917    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.7949    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -0.1147    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.9761   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0245040 (4,4'-Oxydi-2-butanol)


  Mrv1652309112100092D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245040

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCOCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3

> <INCHI_KEY>
AFSYRVDDZGJTIL-UHFFFAOYSA-N

> <FORMULA>
C8H18O3

> <MOLECULAR_WEIGHT>
162.229

> <EXACT_MASS>
162.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.077783599278256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxybutoxy)butan-2-ol

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.30258506166666715

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.890334348598955

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.288274330007894

> <JCHEM_PKA_STRONGEST_BASIC>
-2.54103828795112

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
44.1655

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-oxydi-2-butanol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245040 (4,4'-Oxydi-2-butanol)

HMDB0245040
     RDKit          3D
4,4'-Oxydi-2-butanol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.4730    0.0084    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.2539   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    0.7685   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -0.4215    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -0.6886    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.4330   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.3300   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.1879    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.1092   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.0338    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.1893   -1.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -0.6827   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    1.0484   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -0.1881    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.1772   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.6442   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -1.2429    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.5050    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.8410    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.5779   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.5141   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    1.2415   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.7462    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.0445    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.8064   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -0.9917    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.7949    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -0.1147    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.9761   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0245040 (4,4'-Oxydi-2-butanol)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.931   4.771   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0245040 (4,4'-Oxydi-2-butanol)

COMPND    HMDB0245040
HETATM    1  C1  UNL     1      -4.473   0.008   0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.056  -0.254  -0.433  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.512   0.769  -1.172  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.225  -0.421   0.846  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.781  -0.689   0.369  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.443   0.433  -0.365  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.810   0.330  -0.887  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.872   0.188   0.153  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.208   0.109  -0.603  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.283  -0.034   0.434  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.370   1.189  -1.439  1.00  0.00           O  
HETATM   12  H1  UNL     1      -5.180  -0.683  -0.519  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.803   1.048  -0.183  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.628  -0.188   1.092  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.034  -1.177  -1.040  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.947   1.644  -1.041  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.583  -1.243   1.468  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.272   0.505   1.450  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.142  -0.841   1.271  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.834  -1.578  -0.280  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.918  -0.514  -1.612  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.985   1.241  -1.514  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.746  -0.746   0.747  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.903   1.044   0.853  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.178  -0.806  -1.248  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.844  -0.992   0.266  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.024   0.795   0.367  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.882  -0.115   1.469  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.891   0.976  -2.254  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   11   25
CONECT   10   26   27   28
CONECT   11   29
END
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SMILES for HMDB0245040 (4,4'-Oxydi-2-butanol)

CC(O)CCOCCC(C)O
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INCHI for HMDB0245040 (4,4'-Oxydi-2-butanol)

InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4,4'-Oxybis-2-butanolHMDB
4,4'-Oxydi-2-butanol, 2-(14)C-labeledHMDB
DHDBEHMDB
DebutilHMDB
Dis-cinilHMDB
Dihydroxybutyl etherHMDB
DihydroxydibutyletherHMDB
Chemical FormulaC8H18O3
Average Molecular Weight162.229
Monoisotopic Molecular Weight162.12559444
IUPAC Name4-(3-hydroxybutoxy)butan-2-ol
Traditional Name4,4'-oxydi-2-butanol
CAS Registry NumberNot Available
SMILES
CC(O)CCOCCC(C)O
InChI Identifier
InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3
InChI KeyAFSYRVDDZGJTIL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.23ALOGPS
logP-0.3ChemAxon
logS-0.16ALOGPS
pKa (Strongest Acidic)15.29ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.17 m³·mol⁻¹ChemAxon
Polarizability19.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.29430932474
DeepCCS[M-H]-137.38930932474
DeepCCS[M-2H]-173.99630932474
DeepCCS[M+Na]+149.28730932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-140.932859911
AllCCS[M+HCOO]-143.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,4'-Oxydi-2-butanolCC(O)CCOCCC(C)O2054.3Standard polar33892256
4,4'-Oxydi-2-butanolCC(O)CCOCCC(C)O1187.1Standard non polar33892256
4,4'-Oxydi-2-butanolCC(O)CCOCCC(C)O1274.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,4'-Oxydi-2-butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-a90700240e758c226c6e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,4'-Oxydi-2-butanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,4'-Oxydi-2-butanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,4'-Oxydi-2-butanol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,4'-Oxydi-2-butanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,4'-Oxydi-2-butanol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Oxydi-2-butanol 10V, Positive-QTOFsplash10-0ab9-9300000000-0118b389a7503b97506b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Oxydi-2-butanol 20V, Positive-QTOFsplash10-0ab9-9000000000-2bb5ba07933fb2878ce42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Oxydi-2-butanol 40V, Positive-QTOFsplash10-0a4j-9000000000-46729f695fec9c4bae622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Oxydi-2-butanol 10V, Negative-QTOFsplash10-000i-9000000000-41fb107edb8e5d3c7a5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Oxydi-2-butanol 20V, Negative-QTOFsplash10-000i-9000000000-a8423523d13ade3c7c012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,4'-Oxydi-2-butanol 40V, Negative-QTOFsplash10-0a4l-9000000000-0e594261b4ba6d8355492021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID83187
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92141
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 ]