Hmdb loader

Showing metabocard for 2-[(Tetrahydrofurfuryl)oxy]ethanol (HMDB0252869)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:57:56 UTC
Update Date2021-09-26 23:05:45 UTC
HMDB IDHMDB0252869
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[(Tetrahydrofurfuryl)oxy]ethanol
Description2-[(Tetrahydrofurfuryl)oxy]ethanol, also known as chromophore el or tetraglycol, belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on 2-[(Tetrahydrofurfuryl)oxy]ethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(tetrahydrofurfuryl)oxy]ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(Tetrahydrofurfuryl)oxy]ethanol 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252869 (2-[(Tetrahydrofurfuryl)oxy]ethanol)

  Mrv1652309112112582D          

 10 10  0  0  0  0            999 V2000
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    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
  1  5  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252869 (2-[(Tetrahydrofurfuryl)oxy]ethanol)

HMDB0252869
     RDKit          3D
2-[(Tetrahydrofurfuryl)oxy]ethanol
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.9045   -0.8281   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    0.1129   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.5570   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.5734    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.3861    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.5917    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.0688   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.5194   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.3939    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.7632    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -0.8899    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    1.0297   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.3367   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.2599   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.0296    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -1.3936    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -0.0773    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.6019    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.5098   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -1.0416   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    1.5594   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.2043   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    1.0590    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6768    1.1677 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

3D SDF for HMDB0252869 (2-[(Tetrahydrofurfuryl)oxy]ethanol)

  Mrv1652309112112582D          

 10 10  0  0  0  0            999 V2000
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    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
  1  5  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252869

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCOCC1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c8-3-5-9-6-7-2-1-4-10-7/h7-8H,1-6H2

> <INCHI_KEY>
CTPDSKVQLSDPLC-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.186

> <EXACT_MASS>
146.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29623310191647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(oxolan-2-yl)methoxy]ethan-1-ol

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.146963548666667

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.12113442919247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745815800671214

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
37.5595

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(oxolan-2-ylmethoxy)ethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252869 (2-[(Tetrahydrofurfuryl)oxy]ethanol)

HMDB0252869
     RDKit          3D
2-[(Tetrahydrofurfuryl)oxy]ethanol
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.9045   -0.8281   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    0.1129   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.5570   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.5734    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.3861    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.5917    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.0688   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.5194   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.3939    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.7632    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -0.8899    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    1.0297   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.3367   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.2599   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.0296    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -1.3936    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -0.0773    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.6019    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.5098   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -1.0416   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    1.5594   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.2043   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    1.0590    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6768    1.1677 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

PDB for HMDB0252869 (2-[(Tetrahydrofurfuryl)oxy]ethanol)

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      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.913   2.445   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.420   2.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.085   3.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.916   4.747   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0252869 (2-[(Tetrahydrofurfuryl)oxy]ethanol)

COMPND    HMDB0252869
HETATM    1  O1  UNL     1      -3.904  -0.828  -0.572  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.074   0.113  -1.150  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.001   0.557  -0.154  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.300  -0.573   0.175  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.311  -0.386   1.097  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.715   0.592   0.589  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.296   0.069  -0.691  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.748   0.519  -0.567  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.927   0.394   0.930  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.744   0.763   1.510  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.723  -0.890   0.400  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.596   1.030  -1.480  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.608  -0.337  -2.049  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.313   1.260  -0.712  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.443   1.030   0.722  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.147  -1.394   1.284  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.710  -0.077   2.102  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.256   1.602   0.398  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.802   0.510  -1.561  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.256  -1.042  -0.693  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.862   1.559  -0.897  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.361  -0.204  -1.134  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.748   1.059   1.286  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.122  -0.677   1.168  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6   16   17
CONECT    6    7   10   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
END
Download

SMILES for HMDB0252869 (2-[(Tetrahydrofurfuryl)oxy]ethanol)

OCCOCC1CCCO1
Download

INCHI for HMDB0252869 (2-[(Tetrahydrofurfuryl)oxy]ethanol)

InChI=1S/C7H14O3/c8-3-5-9-6-7-2-1-4-10-7/h7-8H,1-6H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Chromophore elHMDB
TetraglycolHMDB
Tetrahydrofurfuryl alcohol polyethylene glycol etherHMDB
GlycofurolMeSH
Chemical FormulaC7H14O3
Average Molecular Weight146.186
Monoisotopic Molecular Weight146.094294311
IUPAC Name2-[(oxolan-2-yl)methoxy]ethan-1-ol
Traditional Name2-(oxolan-2-ylmethoxy)ethanol
CAS Registry NumberNot Available
SMILES
OCCOCC1CCCO1
InChI Identifier
InChI=1S/C7H14O3/c8-3-5-9-6-7-2-1-4-10-7/h7-8H,1-6H2
InChI KeyCTPDSKVQLSDPLC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 ID99372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110717
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 ]