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Showing metabocard for Methylfurfuryl alcohol (HMDB0302997)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:27:39 UTC
Update Date2021-09-23 22:27:41 UTC
HMDB IDHMDB0302997
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylfurfuryl alcohol
DescriptionMethylfurfuryl alcohol, also known as 1-(2-furyl)ethanol, is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Methylfurfuryl alcohol is soluble (in water) and a very weakly acidic compound (based on its pKa). Methylfurfuryl alcohol can be found in cloves, which makes methylfurfuryl alcohol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302997 (Methylfurfuryl alcohol)


  Mrv1533007131513482D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2822    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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0302997 (Methylfurfuryl alcohol)

HMDB0302997
     RDKit          3D
Methylfurfuryl alcohol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0041    0.7141    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -0.0447   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.3502   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.0511   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.6685   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.3191   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.6031    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.7750    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    0.8734    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.1089    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    1.6631    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.4818   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.8483    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -1.3779   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.7030   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.0413    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0302997 (Methylfurfuryl alcohol)


  Mrv1533007131513482D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2822    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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302997

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3

> <INCHI_KEY>
UABXUIWIFUZYQK-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.607638041349261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.6827177173333334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69503264445462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928993266649343

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
29.683600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-furanmethanol, α-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302997 (Methylfurfuryl alcohol)

HMDB0302997
     RDKit          3D
Methylfurfuryl alcohol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0041    0.7141    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -0.0447   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.3502   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.0511   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.6685   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.3191   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.6031    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.7750    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    0.8734    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.1089    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    1.6631    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.4818   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.8483    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -1.3779   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.7030   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.0413    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0302997 (Methylfurfuryl alcohol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    8                                                       
CONECT    5    1    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    5                                                            
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0302997 (Methylfurfuryl alcohol)

COMPND    HMDB0302997
HETATM    1  C1  UNL     1      -2.004   0.714   0.480  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.216  -0.045  -0.542  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.634  -1.350  -0.719  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.227   0.051  -0.178  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.227  -0.669  -0.813  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.418  -0.319  -0.207  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.088   0.603   0.775  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.805   0.775   0.742  1.00  0.00           O  
HETATM    9  H1  UNL     1      -3.020   0.873   0.070  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.035   0.109   1.414  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.471   1.663   0.683  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.356   0.482  -1.521  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.417  -1.848   0.115  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.130  -1.378  -1.630  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.403  -0.703  -0.466  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.856   1.041   1.406  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13
CONECT    4    5    5    8
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
END
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SMILES for HMDB0302997 (Methylfurfuryl alcohol)

CC(O)C1=CC=CO1
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INCHI for HMDB0302997 (Methylfurfuryl alcohol)

InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2-Furyl)ethanolMeSH
Chemical FormulaC6H8O2
Average Molecular Weight112.128
Monoisotopic Molecular Weight112.052429498
IUPAC Name1-(furan-2-yl)ethan-1-ol
Traditional Name2-furanmethanol, α-methyl-
CAS Registry NumberNot Available
SMILES
CC(O)C1=CC=CO1
InChI Identifier
InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3
InChI KeyUABXUIWIFUZYQK-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
  • Secondary alcohol
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.81ALOGPS
logP0.68ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)13.7ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.68 m³·mol⁻¹ChemAxon
Polarizability11.61 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
AllCCS[M+H]+123.16432859911
AllCCS[M+H-H2O]+118.20532859911
AllCCS[M+Na]+129.13432859911
AllCCS[M+NH4]+127.79632859911
AllCCS[M-H]-120.98932859911
AllCCS[M+Na-2H]-123.51532859911
AllCCS[M+HCOO]-126.32932859911
DeepCCS[M+H]+127.06730932474
DeepCCS[M-H]-125.0230932474
DeepCCS[M-2H]-160.58930932474
DeepCCS[M+Na]+135.10930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.1827 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.57 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1184.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid413.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid141.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid265.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid113.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid320.3 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 Acid551.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)207.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid834.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid312.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1083.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid304.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid324.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate455.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA361.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water68.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 10V, Positive-QTOFsplash10-03dj-5900000000-184f87b81b99dc35230b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 20V, Positive-QTOFsplash10-03dj-9800000000-ddb1d7d3e7c50c22b5782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 40V, Positive-QTOFsplash10-00mk-9000000000-c1ee47d46c961adbcccc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 10V, Negative-QTOFsplash10-03di-1900000000-97158904011fadc4e1472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 20V, Negative-QTOFsplash10-03xr-9500000000-df82ce36bf2cdd021c862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 40V, Negative-QTOFsplash10-00li-9000000000-d6c7685f10cabd4ca8092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 10V, Positive-QTOFsplash10-0002-9000000000-354e3b02ee2a016cad902021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 20V, Positive-QTOFsplash10-0002-9000000000-7e7eaff27b61b827476e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 40V, Positive-QTOFsplash10-0002-9000000000-e3a60f7b1ebc52cfe8bb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 10V, Negative-QTOFsplash10-02t9-9300000000-b7c70c3f534d64eadbf52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 20V, Negative-QTOFsplash10-014l-9000000000-a9b489c8460a27fa20fc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylfurfuryl alcohol 40V, Negative-QTOFsplash10-0f6x-9000000000-70c010093965f29feb952021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007219
KNApSAcK IDNot Available
Chemspider ID96512
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available