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Showing metabocard for Tetrahydro-2-furanmethanol (HMDB0031175)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:27 UTC
Update Date2023-02-21 17:19:57 UTC
HMDB IDHMDB0031175
Secondary Accession Numbers
  • HMDB31175
Metabolite Identification
Common NameTetrahydro-2-furanmethanol
DescriptionTetrahydro-2-furanmethanol, also known as tetrahydro-2-furfuryl alcohol or tetrahydrofuryl carbinol, 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. Tetrahydro-2-furanmethanol is a faint, caramel, and cauliflower tasting compound. Based on a literature review very few articles have been published on Tetrahydro-2-furanmethanol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031175 (Tetrahydro-2-furanmethanol)

  Mrv0541 02241211142D          

  7  7  0  0  0  0            999 V2000
    1.2539   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.6909    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
  3  7  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
M  END
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3D MOL for HMDB0031175 (Tetrahydro-2-furanmethanol)

HMDB0031175
     RDKit          3D
Tetrahydro-2-furanmethanol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.6966    0.9034   -0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.0740   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.0364    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.8830   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.4744    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.9945    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.1635    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    0.4575    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.4664   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -0.9421   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.5066    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -0.4697   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9493   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.9835    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431   -0.6527   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    1.3158    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.5225   -0.2425 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  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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3D SDF for HMDB0031175 (Tetrahydro-2-furanmethanol)

  Mrv0541 02241211142D          

  7  7  0  0  0  0            999 V2000
    1.2539   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.6909    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
  3  7  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
M  END
> <DATABASE_ID>
HMDB0031175

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2

> <INCHI_KEY>
BSYVTEYKTMYBMK-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.073932353972054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxolan-2-ylmethanol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.09998804033333342

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.6773753044592

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9399160418295462

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
26.516

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofurfuryl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031175 (Tetrahydro-2-furanmethanol)

HMDB0031175
     RDKit          3D
Tetrahydro-2-furanmethanol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.6966    0.9034   -0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.0740   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.0364    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.8830   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.4744    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.9945    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.1635    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    0.4575    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.4664   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -0.9421   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.5066    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -0.4697   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9493   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.9835    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431   -0.6527   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    1.3158    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.5225   -0.2425 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  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0031175 (Tetrahydro-2-furanmethanol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.341  -1.290   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.571   0.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.031   0.042   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.875  -1.203   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.341  -0.728   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.341   0.812   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.875   1.290   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0031175 (Tetrahydro-2-furanmethanol)

COMPND    HMDB0031175
HETATM    1  O1  UNL     1       2.697   0.903  -0.166  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.749   0.074  -0.778  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.569  -0.036   0.155  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.511  -0.883  -0.485  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.685  -0.474   0.415  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.367   0.995   0.596  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.024   1.163   0.434  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.071   0.458   0.612  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.390   0.466  -1.729  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.152  -0.942  -0.914  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.873  -0.507   1.131  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.737  -0.470  -1.479  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.314  -1.949  -0.449  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.553  -0.983   1.388  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.643  -0.653  -0.069  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.756   1.316   1.582  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.910   1.522  -0.243  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4    7   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7   16   17
END
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SMILES for HMDB0031175 (Tetrahydro-2-furanmethanol)

OCC1CCCO1
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INCHI for HMDB0031175 (Tetrahydro-2-furanmethanol)

InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Nameoxolan-2-ylmethanol
Traditional Nametetrahydrofurfuryl alcohol
CAS Registry Number97-99-4
SMILES
OCC1CCCO1
InChI Identifier
InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2
InChI KeyBSYVTEYKTMYBMK-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 effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point< -80 °CNot Available
Boiling Point178.00 to 179.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-0.367 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003193
KNApSAcK IDNot Available
Chemspider ID7082
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7360
PDB IDNot Available
ChEBI ID137944
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Milosavljevic AR, Kocisek J, Papp P, Kubala D, Marinkovic BP, Mach P, Urban J, Matejcik S: Electron impact ionization of furanose alcohols. J Chem Phys. 2010 Mar 14;132(10):104308. doi: 10.1063/1.3352422. [PubMed:20232961 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
Tetrahydro-2-furanmethanol → [(oxolan-2-yl)methoxy]sulfonic aciddetails
Enzyme Details
2. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Tetrahydro-2-furanmethanol → 3,4,5-trihydroxy-6-[(oxolan-2-yl)methoxy]oxane-2-carboxylic aciddetails