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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
Download

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
ValueSource
2-Hydroxymethyl-5-furfuralChEBI
5-(Hydroxymethyl)-2-furaldehydeChEBI
5-(Hydroxymethyl)-2-furancarbonalChEBI
5-(Hydroxymethyl)-2-furancarboxaldehydeChEBI
5-(Hydroxymethyl)-2-furfuralChEBI
5-(Hydroxymethyl)-2-furfuraldehydeChEBI
5-(Hydroxymethyl)furan-2-aldehydeChEBI
5-(Hydroxymethyl)furfuralChEBI
5-(Hydroxymethyl)furfuroleChEBI
5-HMFChEBI
5-Hydroxymethyl-2-formylfuranChEBI
5-Hydroxymethyl-2-furaldehydeChEBI
5-Hydroxymethyl-2-furancarbaldehydeChEBI
5-Hydroxymethyl-2-furfuralChEBI
5-HydroxymethylfuraldehydeChEBI
5-Hydroxymethylfuran-2-aldehydeChEBI
5-HydroxymethylfurfuraldehydeChEBI
5-OxymethylfurfuroleChEBI
HMFChEBI
HydroxymethylfurfuralChEBI
HydroxymethylfurfuralaldehydeChEBI
HydroxymethylfurfuraldehydeChEBI
HydroxymethylfurfuroleChEBI
5-HydroxymethylfurfuralKegg
2-Formyl-5-hydroxymethylfuranHMDB
5-(Hyddroxymethyl)furfuroleHMDB
5-(Hydroxymethyl)-2-formylfuranHMDB
5-(Hydroxymethyl)-2-furfural (HMF)HMDB
5-Hydroxymethyl furaldehydeHMDB
5-Hydroxymethyl-furfuralHMDB
5-HydrxoymethylfurfuralHMDB
5-MethylolfurfuralHMDB
5-HM-2-F CPDMeSH
5-HMF CPDMeSH
Aes-103MeSH
5-Hydroxymethyl furfuralMeSH
5-(Hydroxymethyl)furancarboxaldehydePhytoBank
5-HydroxymethylfurfurolPhytoBank
HydroxymethylfuraldehydePhytoBank
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
PropertyValueSource
Water Solubility31.1 g/LALOGPS
logP-0.17ALOGPS
logP-0.1ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)13.65ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.73 m³·mol⁻¹ChemAxon
Polarizability12.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.3631661259
DarkChem[M-H]-123.58131661259
DeepCCS[M+H]+126.67530932474
DeepCCS[M-H]-123.84930932474
DeepCCS[M-2H]-160.73430932474
DeepCCS[M+Na]+135.55830932474
AllCCS[M+H]+126.232859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+130.632859911
AllCCS[M+Na]+131.932859911
AllCCS[M-H]-122.832859911
AllCCS[M+Na-2H]-124.832859911
AllCCS[M+HCOO]-127.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.32 minutes32390414
Predicted by Siyang on May 30, 202210.567 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.52 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid65.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid746.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid379.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid114.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid236.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid72.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid298.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid456.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)328.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid789.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid281.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1035.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid303.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate549.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA359.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water178.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxymethyl-2-furancarboxaldehydeOCC1=CC=C(O1)C=O2481.6Standard polar33892256
5-Hydroxymethyl-2-furancarboxaldehydeOCC1=CC=C(O1)C=O1180.7Standard non polar33892256
5-Hydroxymethyl-2-furancarboxaldehydeOCC1=CC=C(O1)C=O1232.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxymethyl-2-furancarboxaldehyde,1TMS,isomer #1C[Si](C)(C)OCC1=CC=C(C=O)O11342.8Semi standard non polar33892256
5-Hydroxymethyl-2-furancarboxaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=C(C=O)O11564.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde GC-MS (1 MEOX; 1 TMS)splash10-000i-3900000000-55ebf60a0b891ce8f1612014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde EI-B (Non-derivatized)splash10-004m-9200000000-eda1f2db983cad69f22f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde GC-MS (Non-derivatized)splash10-000i-3900000000-55ebf60a0b891ce8f1612017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9700000000-eca27630e7a4c9bf89482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9800000000-9ae0d558930eb9fe47452017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004m-9200000000-81a66ec57fd3509623982015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-6b27c3d0a2ec4abec52e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 20V, Positive-QTOFsplash10-004i-3900000000-4ef239d47c3d3992b4af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 40V, Positive-QTOFsplash10-067j-9000000000-2259b6c5c081ef7725bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 10V, Negative-QTOFsplash10-004i-1900000000-80053e3f153f1ca1e6c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 20V, Negative-QTOFsplash10-004i-7900000000-b67b3219c20de14d17a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 40V, Negative-QTOFsplash10-0fsl-9000000000-a86f43e2cace7a5010e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 10V, Positive-QTOFsplash10-0560-9500000000-41ffb9b32a62772069852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 20V, Positive-QTOFsplash10-0fsl-9000000000-17e3e9e5444bbcb9c7022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 40V, Positive-QTOFsplash10-000i-9000000000-e52f98c8816358d341c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 10V, Negative-QTOFsplash10-00mk-9500000000-2fb80b87b6c1c7cf5d8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 20V, Negative-QTOFsplash10-016r-9300000000-9c6b6541635220937bb42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxymethyl-2-furancarboxaldehyde 40V, Negative-QTOFsplash10-014i-9000000000-baf5bf6b59914119abae2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .