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Showing metabocard for 2-Furancarboxaldehyde (HMDB0032914)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:52:39 UTC
Update Date2023-02-21 17:22:45 UTC
HMDB IDHMDB0032914
Secondary Accession Numbers
  • HMDB32914
Metabolite Identification
Common Name2-Furancarboxaldehyde
Description2-Furancarboxaldehyde, also known as 2-furaldehyde or a-furole, 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. 2-Furancarboxaldehyde is found in allspice and it is also a flavour ingredient. 2-Furancarboxaldehyde is present in coffee, calamus, matsutake mushroom (Tricholoma matsutake), pumpkin, malt, peated malt, Bourbon vanilla, Lamb's lettuce, pimento leaf and various fruits, e.g. apple, apricot, sweet cherry, morello cherry, orange, grapefruit, Chinese quince and a common constituent of essential oils. Furfural is an organic compound derived from a variety of agricultural byproducts, including corncobs, oat, wheat bran, and sawdust.
Structure
Data?1677000165
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032914 (2-Furancarboxaldehyde)

  Mrv1652303202019002D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0032914 (2-Furancarboxaldehyde)

HMDB0032914
     RDKit          3D
2-Furancarboxaldehyde
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6520   -1.0412    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.0792    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.1436    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.8708   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.3984   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.8646    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.1680    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.7889   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.8200   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.9231   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -1.5046    0.3511 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  3  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0032914 (2-Furancarboxaldehyde)

  Mrv1652303202019002D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032914

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

> <INCHI_KEY>
HYBBIBNJHNGZAN-UHFFFAOYSA-N

> <FORMULA>
C5H4O2

> <MOLECULAR_WEIGHT>
96.0841

> <EXACT_MASS>
96.021129372

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.866332628341945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-carbaldehyde

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.7459948046666665

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.02289615661734

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
25.0329

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bran oil

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032914 (2-Furancarboxaldehyde)

HMDB0032914
     RDKit          3D
2-Furancarboxaldehyde
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6520   -1.0412    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.0792    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.1436    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.8708   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.3984   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.8646    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.1680    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.7889   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.8200   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.9231   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -1.5046    0.3511 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  3  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0032914 (2-Furancarboxaldehyde)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.186   1.175   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 HMDB0032914 (2-Furancarboxaldehyde)

COMPND    HMDB0032914
HETATM    1  O1  UNL     1       2.652  -1.041   0.800  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.021  -0.079   0.301  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.571  -0.144   0.137  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.204   0.871  -0.404  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.499   0.398  -0.370  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.424  -0.865   0.187  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.191  -1.168   0.481  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.574   0.789  -0.003  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.162   1.820  -0.767  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.381   0.923  -0.714  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.282  -1.505   0.351  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4    7
CONECT    4    5    9
CONECT    5    6    6   10
CONECT    6    7   11
END
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SMILES for HMDB0032914 (2-Furancarboxaldehyde)

O=CC1=CC=CO1
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INCHI for HMDB0032914 (2-Furancarboxaldehyde)

InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H4O2
Average Molecular Weight96.0841
Monoisotopic Molecular Weight96.021129372
IUPAC Namefuran-2-carbaldehyde
Traditional Namebran oil
CAS Registry Number98-01-1
SMILES
O=CC1=CC=CO1
InChI Identifier
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyHYBBIBNJHNGZAN-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 heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-37 °CNot Available
Boiling Point161.00 to 162.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility74.1 mg/mL at 25 °CNot Available
LogP0.41Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-202530.908 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Intestinal infections		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected and Quantified0-72471.234 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Enteritis
  1. Probert CS, Jones PR, Ratcliffe NM: A novel method for rapidly diagnosing the causes of diarrhoea. Gut. 2004 Jan;53(1):58-61. [PubMed:14684577 ]
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 IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004219
KNApSAcK IDC00030331
Chemspider ID13863629
KEGG Compound IDC14279
BioCyc IDCPD0-2357
BiGG IDNot Available
Wikipedia LinkFurfural
METLIN IDNot Available
PubChem Compound7362
PDB IDFU2
ChEBI ID34768
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029831
Good Scents IDrw1008441
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.. .