Showing metabocard for 2-Furanmethanol (MMDBc0047641)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:29 UTC
Update Date2022-09-01 01:47:28 UTC
Metabolite IDMMDBc0047641
Metabolite Identification
Common Name2-Furanmethanol
Description2-Furanmethanol is found in arabica coffee. 2-Furanmethanol is isolated from coffee aroma, tea, wheat bread, crispbread, soybean, cocoa, rice, potato chips and other sources. 2-Furanmethanol is a flavouring ingredient. 2-Furanmethanol 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.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecb5e5b100>


  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 #<Metabolite:0x00007fecb5e5b100>

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 #<Metabolite:0x00007fecb5e5b100>


  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>
MMDBc0047641

> <DATABASE_NAME>
MIME

> <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

$$$$
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3D-SDF for #<Metabolite:0x00007fecb5e5b100>

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 #<Metabolite:0x00007fecb5e5b100>

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 #<Metabolite:0x00007fecb5e5b100>

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 #<Metabolite:0x00007fecb5e5b100>

OCC1=CC=CO1
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INCHI for #<Metabolite:0x00007fecb5e5b100>

InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
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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
Molecular FormulaC5H6O2
Average Mass98.0999
Monoisotopic Mass98.036779436
IUPAC Name(furan-2-yl)methanol
Traditional Namefurfuryl alcohol
CAS Registry NumberNot Available
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