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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

$$$$
Download

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
ValueSource
(2-Furyl)methanolChEBI
2-FurancarbinolChEBI
2-Furane-methanolChEBI
2-FuranylmethanolChEBI
2-Furfuryl alcoholChEBI
2-FurylcarbinolChEBI
2-FurylmethanolChEBI
2-HydroxymethylfuranChEBI
2-HydroxymethylfuraneChEBI
5-HydroxymethylfuranChEBI
alpha-FurylcarbinolChEBI
Furan-2-yl-methanolChEBI
Furfural alcoholChEBI
FurfuranolChEBI
FurylcarbinolChEBI
a-FurylcarbinolGenerator
Α-furylcarbinolGenerator
2-FuranmethanolChEBI
(2-Furyl)-methanolHMDB
(2-FURYL)-methanol (furfurylalcohol)HMDB
2-(Hydroxymethyl)furanHMDB
2-Furane-methanol (furfurol)HMDB
2-FuranemethanolHMDB
2-Furanmethanol (furfuryl alcohol)HMDB
2-Furanmethanol, homopolymerHMDB
2-FurfurylalkoholHMDB
2-Furylmethanol (acd/name 4.0)HMDB
alpha -Furfuryl alcoholHMDB
alpha -FurylcarbinolHMDB
alpha-Furfuryl alcoholHMDB
FEMA 2491HMDB
Furan-2-methanolHMDB
Furan-2-ylmethanolHMDB
FuranmethanolHMDB
FurfuralcoholHMDB
FurfurolHMDB
Furfuryl alcohol (furfurol)HMDB
Furfuryl alcohol, 8ciHMDB
FurfurylcarbHMDB
Furyl alcoholHMDB
qo Furfuryl alcoholHMDB
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
Not AvailableNot Available
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
PropertyValueSource
Water Solubility34.3 g/LALOGPS
logP0.25ALOGPS
logP0.27ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)13.75ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.26 m³·mol⁻¹ChemAxon
Polarizability9.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.90731661259
DarkChem[M-H]-112.83131661259
DeepCCS[M+H]+124.83530932474
DeepCCS[M-H]-122.9430932474
DeepCCS[M-2H]-158.38130932474
DeepCCS[M+Na]+132.76830932474
AllCCS[M+H]+120.032859911
AllCCS[M+H-H2O]+114.932859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-117.832859911
AllCCS[M+Na-2H]-120.932859911
AllCCS[M+HCOO]-124.232859911

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, 2022.2.23 minutes32390414
Predicted by Siyang on May 30, 202210.676 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.06 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid95.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-FuranmethanolOCC1=CC=CO11634.7Standard polar33892256
2-FuranmethanolOCC1=CC=CO1866.6Standard non polar33892256
2-FuranmethanolOCC1=CC=CO1853.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Furanmethanol,1TMS,isomer #1C[Si](C)(C)OCC1=CC=CO11003.6Semi standard non polar33892256
2-Furanmethanol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CO11225.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Furanmethanol CI-B (Non-derivatized)splash10-001i-9000000000-fc71fe7245665e4e9c662017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanmethanol EI-B (Non-derivatized)splash10-0005-9000000000-988efdbadbf9a5d447f92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanmethanol EI-B (Non-derivatized)splash10-0005-9000000000-2210e7bfe012e42016ac2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanmethanol CI-B (Non-derivatized)splash10-001i-9000000000-fc71fe7245665e4e9c662018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanmethanol EI-B (Non-derivatized)splash10-0005-9000000000-988efdbadbf9a5d447f92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furanmethanol EI-B (Non-derivatized)splash10-0005-9000000000-2210e7bfe012e42016ac2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanmethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-9000000000-09522422889589cf112d2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanmethanol GC-MS (1 TMS) - 70eV, Positivesplash10-00e9-9200000000-c0c10bd6a2c24136df552017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanmethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanmethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0f6w-9000000000-b50557cdec16d857ea5c2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 10V, Positive-QTOFsplash10-0002-9000000000-966358558eaae668e88a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 20V, Positive-QTOFsplash10-0002-9000000000-da21b5d4988f03bdeacd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 40V, Positive-QTOFsplash10-014i-9000000000-1191f3f203a409ee81bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 10V, Negative-QTOFsplash10-0002-9000000000-a61ce09c0b719f0f10e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 20V, Negative-QTOFsplash10-00kb-9000000000-4782bcb08b95aa3d31512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 40V, Negative-QTOFsplash10-014i-9000000000-9b5f8df859f92b7bd1c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 10V, Negative-QTOFsplash10-014i-9000000000-2f8d37cedb8a4a2a31002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 20V, Negative-QTOFsplash10-014i-9000000000-5e065cfc47ae622d5e442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 40V, Negative-QTOFsplash10-0fr5-9000000000-c4a9056fb5b34d85c9392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 10V, Positive-QTOFsplash10-008a-9000000000-edf002618fdb040bda752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 20V, Positive-QTOFsplash10-0f89-9000000000-bf02b74b3df3f66b22d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanmethanol 40V, Positive-QTOFsplash10-0udu-9000000000-8d67080664edda1d784f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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