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Showing metabocard for 2-Furanmethanol (HMDB0013742)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-05-18 14:35:48 UTC
Update Date2023-02-21 17:18:02 UTC
HMDB IDHMDB0013742
Secondary Accession Numbers
  • HMDB0034245
  • HMDB13742
  • HMDB34245
Metabolite Identification
Common Name2-Furanmethanol
Description2-Furanmethanol, also known as 2-furylcarbinol or furfural alcohol, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Its structure is that of a furan bearing a hydroxymethyl substituent at the 2-position. 2-Furanmethanol is a sweet, alcoholic and bitter tasting compound. 2-Furanmethanol has been detected, but not quantified, in several different foods, such as cereals and cereal products, potato, white mustards, arabica coffee, and cocoa and cocoa products. This could make 2-furanmethanol a potential biomarker for the consumption of these foods.
Structure
Data?1676999882
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013742 (2-Furanmethanol)

  Mrv1652304272018222D          

  7  7  0  0  0  0            999 V2000
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0013742 (2-Furanmethanol)

HMDB0013742
     RDKit          3D
2-Furanmethanol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3222    0.6682    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.5736    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.3809    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    0.8415    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    0.6260    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.7525   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.2788   -0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    1.2406   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -1.1231   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -1.1881    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    1.8231    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.3684    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.2708   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0013742 (2-Furanmethanol)

  Mrv1652304272018222D          

  7  7  0  0  0  0            999 V2000
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013742

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

> <INCHI_KEY>
XPFVYQJUAUNWIW-UHFFFAOYSA-N

> <FORMULA>
C5H6O2

> <MOLECULAR_WEIGHT>
98.0999

> <EXACT_MASS>
98.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.763254196339311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(furan-2-yl)methanol

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.2661426926666668

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.74864275532802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9249935085552514

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
25.2648

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furfuryl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0013742 (2-Furanmethanol)

HMDB0013742
     RDKit          3D
2-Furanmethanol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3222    0.6682    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.5736    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.3809    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    0.8415    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    0.6260    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -0.7525   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.2788   -0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    1.2406   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -1.1231   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -1.1881    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    1.8231    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.3684    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.2708   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0013742 (2-Furanmethanol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.306   1.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.145   3.207   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.060  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    4                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0013742 (2-Furanmethanol)

COMPND    HMDB0013742
HETATM    1  O1  UNL     1      -2.322   0.668   0.175  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.702  -0.574   0.032  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.207  -0.381   0.021  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.436   0.841   0.136  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.803   0.626   0.084  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.923  -0.753  -0.063  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.721  -1.279  -0.093  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.118   1.241  -0.614  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.017  -1.123  -0.859  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.941  -1.188   0.923  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.042   1.823   0.248  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.590   1.368   0.146  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.878  -1.271  -0.137  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4    4    7
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
END
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SMILES for HMDB0013742 (2-Furanmethanol)

OCC1=CC=CO1
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INCHI for HMDB0013742 (2-Furanmethanol)

InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H6O2
Average Molecular Weight98.0999
Monoisotopic Molecular Weight98.036779436
IUPAC Name(furan-2-yl)methanol
Traditional Namefurfuryl alcohol
CAS Registry Number98-00-0
SMILES
OCC1=CC=CO1
InChI Identifier
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI KeyXPFVYQJUAUNWIW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-31 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogP0.28Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot AvailableBothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot AvailableBothBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012558
KNApSAcK IDC00029456
Chemspider ID7083
KEGG Compound IDC20441
BioCyc IDCPD-14102
BiGG IDNot Available
Wikipedia LinkFurfuryl_alcohol
METLIN IDNot Available
PubChem Compound7361
PDB IDNot Available
ChEBI ID207496
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available