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Showing metabocard for 5-Hydroxymethyl-2-furancarboxaldehyde (HMDB0034355)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:10:37 UTC
Update Date2023-02-21 17:24:11 UTC
HMDB IDHMDB0034355
Secondary Accession Numbers
  • HMDB34355
Metabolite Identification
Common Name5-Hydroxymethyl-2-furancarboxaldehyde
Description5-Hydroxymethyl-2-furancarboxaldehyde belongs to the family of Furans. These are compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms. 5-Hydroxymethyl-2-furancarboxaldehyde is found in garden onion. Obtainable from various carbohydrates. 5-Hydroxymethyl-2-furancarboxaldehyde is present in tomatoes, tobacco oil etc. 5-Hydroxymethyl-2-furancarboxaldehyde is a constituent of numerous plant species. 5-Hydroxymethyl-2-furancarboxaldehyde is used as an index of heat treatment and deterioration in food such as tomato paste, honey and fruit juices. Also an indicator of adulteration with acid-converted invert sugars. 5-Hydroxymethylfurfural is a biomarker for the consumption of beer
Structure
Data?1677000251
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034355 (5-Hydroxymethyl-2-furancarboxaldehyde)

  Mrv1652309272007392D          

  9  9  0  0  0  0            999 V2000
10001.406610000.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.121410000.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.642510000.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.928510000.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021010000.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.353610000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6085 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4335 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.688410000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  3  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0034355 (5-Hydroxymethyl-2-furancarboxaldehyde)

HMDB0034355
     RDKit          3D
5-Hydroxymethyl-2-furancarboxaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7941    0.0073   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.6909   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.1418    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.1591   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    1.1986   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.0724    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -0.5185    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.9363   -0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8095    0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -1.7355    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    1.9889   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    2.0691   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -1.3983    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    0.3222    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.4419   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0034355 (5-Hydroxymethyl-2-furancarboxaldehyde)

  Mrv1652309272007392D          

  9  9  0  0  0  0            999 V2000
10001.406610000.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.121410000.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.642510000.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.928510000.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021010000.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.353610000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6085 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4335 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.688410000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  3  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034355

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(O1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

> <INCHI_KEY>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.032772825774567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)furan-2-carbaldehyde

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.10135383899999993

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.645732658563311

> <JCHEM_PKA_STRONGEST_BASIC>
-3.080950200023614

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
31.726300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxymethylfurfural

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034355 (5-Hydroxymethyl-2-furancarboxaldehyde)

HMDB0034355
     RDKit          3D
5-Hydroxymethyl-2-furancarboxaldehyde
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7941    0.0073   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.6909   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.1418    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.1591   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    1.1986   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.0724    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -0.5185    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.9363   -0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8095    0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -1.7355    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    1.9889   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    2.0691   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -1.3983    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    0.3222    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.4419   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9  3  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0034355 (5-Hydroxymethyl-2-furancarboxaldehyde)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8669.2928667.649   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8670.6278666.880   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8664.1338667.649   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8662.8008666.880   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8666.7068667.802   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8665.4608666.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8665.9368665.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8667.4768665.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.9528666.896   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1                                                            
CONECT    3    4    6                                                       
CONECT    4    3                                                            
CONECT    5    6    9                                                       
CONECT    6    7    5    3                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5    1                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0034355 (5-Hydroxymethyl-2-furancarboxaldehyde)

COMPND    HMDB0034355
HETATM    1  O1  UNL     1       3.794   0.007  -0.318  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.788  -0.691  -0.041  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.442  -0.142   0.007  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.055   1.159  -0.227  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.311   1.199  -0.066  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.722  -0.072   0.262  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.132  -0.519   0.534  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.737  -0.936  -0.652  1.00  0.00           O  
HETATM    9  O3  UNL     1       0.357  -0.809   0.288  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.949  -1.735   0.166  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.699   1.989  -0.488  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.966   2.069  -0.173  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.121  -1.398   1.232  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.709   0.322   0.920  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.387  -0.442  -1.444  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7    9
CONECT    7    8   13   14
CONECT    8   15
END
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SMILES for HMDB0034355 (5-Hydroxymethyl-2-furancarboxaldehyde)

OCC1=CC=C(O1)C=O
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INCHI for HMDB0034355 (5-Hydroxymethyl-2-furancarboxaldehyde)

InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H6O3
Average Molecular Weight126.11
Monoisotopic Molecular Weight126.031694058
IUPAC Name5-(hydroxymethyl)furan-2-carbaldehyde
Traditional Namehydroxymethylfurfural
CAS Registry Number67-47-0
SMILES
OCC1=CC=C(O1)C=O
InChI Identifier
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChI KeyNOEGNKMFWQHSLB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point35 - 35.5 °CNot Available
Boiling Point114.00 to 116.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility364300 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.778 (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 IDDB12298
Phenol Explorer Compound IDNot Available
FooDB IDFDB012717
KNApSAcK IDC00029547
Chemspider ID207215
KEGG Compound IDC11101
BioCyc IDCPD-11572
BiGG IDNot Available
Wikipedia LinkHydroxymethylfurfural
METLIN IDNot Available
PubChem Compound237332
PDB IDNot Available
ChEBI ID412516
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .