Showing metabocard for Furaneol (MMDBc0015448)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:16:44 UTC
Update Date2025-01-16 07:26:24 UTC
Metabolite IDMMDBc0015448
Metabolite Identification
Common NameFuraneol
Description(±)-Furaneol is found in animal foods. (±)-Furaneol is a flavouring agent.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92511e7ae0>


  Mrv0541 05061311582D          

  9  9  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92511e7ae0>

HMDB0040594
     RDKit          3D
(±)-Furaneol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4613   -0.6557   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -0.2263   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    1.0278   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    2.2060   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.0030   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.9349   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.3944    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -0.8736   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.0940   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.2246   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.1725   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -1.3065    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.6583    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -0.4555    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -0.6491    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.2705   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -1.9566   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f92511e7ae0>


  Mrv0541 05061311582D          

  9  9  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015448

> <DATABASE_NAME>
MIME

> <SMILES>
CC1OC(C)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3

> <INCHI_KEY>
INAXVXBDKKUCGI-UHFFFAOYSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.1259

> <EXACT_MASS>
128.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.477204995721348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.20876269400000025

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.029203237840502

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.086729334580782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.325980311633708

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.2927

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furaneol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f92511e7ae0>

HMDB0040594
     RDKit          3D
(±)-Furaneol
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4613   -0.6557   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -0.2263   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    1.0278   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    2.2060   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.0030   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.9349   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.3944    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673   -0.8736   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.0940   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.2246   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.1725   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -1.3065    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.6583    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -0.4555    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -0.6491    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.2705   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -1.9566   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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PDB for #<Metabolite:0x00007f92511e7ae0>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   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   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    9                                                  
CONECT    4    2    6    9                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f92511e7ae0>

COMPND    HMDB0040594
HETATM    1  C1  UNL     1       2.461  -0.656  -0.251  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.062  -0.226  -0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.627   1.028  -0.111  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.380   2.206  -0.099  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.832   1.003  -0.051  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.633   1.935  -0.321  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.159  -0.394   0.409  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.467  -0.874  -0.108  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.045  -1.094  -0.162  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.133   0.225  -0.222  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.687  -1.172  -1.216  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.774  -1.306   0.594  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.600   2.658   0.801  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.030  -0.456   1.496  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.241  -0.649   0.685  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.802  -0.271  -0.990  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.515  -1.957  -0.279  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   13
CONECT    5    6    6    7
CONECT    7    8    9   14
CONECT    8   15   16   17
END
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SMILES for #<Metabolite:0x00007f92511e7ae0>

CC1OC(C)=C(O)C1=O
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INCHI for #<Metabolite:0x00007f92511e7ae0>

InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
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Synonyms
ValueSource
2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuranChEBI
2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-oneChEBI
2,5-Dimethyl-4-hydroxy-3(2H)-furanoneChEBI
4-Hydroxy-2,5-dimethyl-3(2H)-furanoneChEBI
4-Hydroxy-2,5-dimethyl-furan-3(2H)-oneChEBI
Dimethylhydroxy furanoneChEBI
FuraneolChEBI
HDMFChEBI
Pineapple ketoneChEBI
Furaneol, (R)-isomerMeSH, HMDB
4-HDMFMeSH, HMDB
AlletoneMeSH, HMDB
Furaneol, (S)-isomerMeSH, HMDB
Molecular FormulaC6H8O3
Average Mass128.1259
Monoisotopic Mass128.047344122
IUPAC Name4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one
Traditional Namefuraneol
CAS Registry NumberNot Available
SMILES
CC1OC(C)=C(O)C1=O
InChI Identifier
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
InChI KeyINAXVXBDKKUCGI-UHFFFAOYSA-N