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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:17 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032527

Secondary Accession Numbers

HMDB32527

Metabolite Identification

Common Name

1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone

Description

1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone, also known as 2,3-butanedione trimer or 2,3-diacetyl-3 alpha,5,6,6 alpha-tetrahydro-6 alpha-hydroxy-2,3 alpha,5-trimethylfuro(2,3-D)-1,3-dioxile, belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032527
     RDKit          3D
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)...
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.7424    0.8585    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.5271    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.4623    1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -0.7387   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -1.5406   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -1.4914   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.7188   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -1.1955   -2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.4914   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.6829    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.7133   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4742    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.9046    2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    1.3570    2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.2359    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    0.6522   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    1.3678   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4634   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.5867    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    0.9992    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.0559    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -2.6094   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.4657   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.0781   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -2.5554   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -1.4664    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -2.1962   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    2.3614    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    1.2092   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    2.3640   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -1.3047    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -0.8401    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -1.6082    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    2.4703   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.0691   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.0648   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  4  1  0
 16  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END


  Mrv0541 05061306332D          

 18 19  0  0  0  0            999 V2000
   -0.6131    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032527

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1(C)CC2(O)OC(C)(OC2(C)O1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3

> <INCHI_KEY>
TXTNKDRGVWKECN-UHFFFAOYSA-N

> <FORMULA>
C12H18O6

> <MOLECULAR_WEIGHT>
258.2677

> <EXACT_MASS>
258.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.177784068092695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-acetyl-6a-hydroxy-2,3a,5-trimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}ethan-1-one

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.5401345439999998

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.371416582225965

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.081416567595648

> <JCHEM_PKA_STRONGEST_BASIC>
-4.092087384269535

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
60.14980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032527
     RDKit          3D
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)...
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.7424    0.8585    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.5271    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.4623    1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -0.7387   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -1.5406   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -1.4914   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.7188   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -1.1955   -2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.4914   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.6829    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.7133   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4742    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.9046    2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    1.3570    2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.2359    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    0.6522   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    1.3678   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4634   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.5867    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    0.9992    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.0559    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -2.6094   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.4657   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.0781   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -2.5554   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -1.4664    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -2.1962   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    2.3614    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    1.2092   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    2.3640   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -1.3047    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -0.8401    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -1.6082    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    2.4703   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.0691   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.0648   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  4  1  0
 16  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END

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      -1.144   1.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.813   1.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.320   3.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.349   3.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.835   4.326   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.320   0.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.349   0.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.640  -0.521   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.029  -0.521   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.835  -0.294   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.370   3.262   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.299   3.262   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.299   0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    9   12                                                       
CONECT    7    1    9   13                                                  
CONECT    8    2   10   14                                                  
CONECT    9    3    6    7   16                                             
CONECT   10    4    8   17   18                                             
CONECT   11    5   12   16   17                                             
CONECT   12    6   11   15   18                                             
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15   12                                                            
CONECT   16    9   11                                                       
CONECT   17   10   11                                                       
CONECT   18   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0032527
HETATM    1  C1  UNL     1      -2.742   0.859   1.508  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.442  -0.527   1.065  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.784  -1.462   1.769  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.737  -0.739  -0.216  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.606  -1.541  -1.172  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.442  -1.491  -0.047  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.511  -0.719  -0.899  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.577  -1.196  -2.202  1.00  0.00           O  
HETATM    9  O3  UNL     1       1.735  -0.491  -0.331  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.702   0.683   0.375  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.682   1.713  -0.202  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.068   0.474   1.782  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.407  -0.905   2.230  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.114   1.357   2.618  1.00  0.00           O  
HETATM   15  O5  UNL     1       0.435   1.236   0.217  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.121   0.652  -0.909  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.186   1.368  -2.182  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.470   0.463  -0.803  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.249   1.587   0.865  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.847   0.999   1.374  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.421   1.056   2.549  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.650  -2.609  -0.909  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.131  -1.466  -2.171  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.610  -1.078  -1.206  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.531  -2.555  -0.369  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.173  -1.466   1.030  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.639  -2.196  -2.222  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.022   2.361   0.631  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.562   1.209  -0.649  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.176   2.364  -0.927  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.671  -1.305   2.964  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.414  -0.840   2.723  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.458  -1.608   1.384  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.076   2.470  -2.086  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.614   1.069  -2.923  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.138   1.065  -2.658  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    4
CONECT    4    5    6   18
CONECT    5   22   23   24
CONECT    6    7   25   26
CONECT    7    8    9   16
CONECT    8   27
CONECT    9   10
CONECT   10   11   12   15
CONECT   11   28   29   30
CONECT   12   13   14   14
CONECT   13   31   32   33
CONECT   15   16
CONECT   16   17   18
CONECT   17   34   35   36
END

HMDB0032527
     RDKit          3D
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)...
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.7424    0.8585    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.5271    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.4623    1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -0.7387   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -1.5406   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -1.4914   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.7188   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -1.1955   -2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.4914   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.6829    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.7133   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.4742    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.9046    2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    1.3570    2.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.2359    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    0.6522   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    1.3678   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.4634   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.5867    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    0.9992    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.0559    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -2.6094   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.4657   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.0781   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -2.5554   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -1.4664    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -2.1962   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    2.3614    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    1.2092   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    2.3640   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -1.3047    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -0.8401    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -1.6082    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    2.4703   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.0691   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.0648   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  4  1  0
 16  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3-Butanedione trimer	HMDB
Diacetyl trimer	HMDB
2,3-Diacetyl-3 alpha,5,6,6 alpha-tetrahydro-6 alpha-hydroxy-2,3 alpha,5-trimethylfuro(2,3-D)-1,3-dioxile	HMDB

Chemical Formula

C₁₂H₁₈O₆

Average Molecular Weight

258.2677

Monoisotopic Molecular Weight

258.110338308

IUPAC Name

1-{2-acetyl-6a-hydroxy-2,3a,5-trimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}ethan-1-one

Traditional Name

1-{2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl}ethanone

CAS Registry Number

18114-49-3

SMILES

CC(=O)C1(C)CC2(O)OC(C)(OC2(C)O1)C(C)=O

InChI Identifier

InChI=1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3

InChI Key

TXTNKDRGVWKECN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Tetrahydrofuran
Meta-dioxolane
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032527)
Cytoplasm (HMDB: HMDB0032527)

Source

Endogenous

Endogenous (HMDB: HMDB0032527)

Exogenous

Food

Food (HMDB: HMDB0032527)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	90.00 to 91.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	370.00 to 371.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1957 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.907 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.4 g/L	ALOGPS
logP	0.35	ALOGPS
logP	1.54	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.15 m³·mol⁻¹	ChemAxon
Polarizability	25.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	158.411	31661259
DarkChem	[M-H]-	154.965	31661259
DeepCCS	[M+H]+	159.471	30932474
DeepCCS	[M-H]-	157.113	30932474
DeepCCS	[M-2H]-	190.179	30932474
DeepCCS	[M+Na]+	165.564	30932474
AllCCS	[M+H]+	157.7	32859911
AllCCS	[M+H-H2O]+	154.2	32859911
AllCCS	[M+NH4]+	160.9	32859911
AllCCS	[M+Na]+	161.8	32859911
AllCCS	[M-H]-	162.2	32859911
AllCCS	[M+Na-2H]-	162.5	32859911
AllCCS	[M+HCOO]-	162.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone	CC(=O)C1(C)CC2(O)OC(C)(OC2(C)O1)C(C)=O	2501.4	Standard polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone	CC(=O)C1(C)CC2(O)OC(C)(OC2(C)O1)C(C)=O	1448.9	Standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone	CC(=O)C1(C)CC2(O)OC(C)(OC2(C)O1)C(C)=O	1595.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,1TMS,isomer #1	CC(=O)C1(C)CC2(O[Si](C)(C)C)OC(C)(C(C)=O)OC2(C)O1	1720.8	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(C)CC2(O)OC(C)(C(C)=O)OC2(C)O1	1651.4	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1(C)OC2(O)CC(C)(C(C)=O)OC2(C)O1	1674.5	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(C)CC2(O[Si](C)(C)C)OC(C)(C(C)=O)OC2(C)O1	1755.3	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(C)CC2(O[Si](C)(C)C)OC(C)(C(C)=O)OC2(C)O1	1700.5	Standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1(C)OC2(C)OC(C)(C(C)=O)CC2(O[Si](C)(C)C)O1	1761.0	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1(C)OC2(C)OC(C)(C(C)=O)CC2(O[Si](C)(C)C)O1	1723.5	Standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1(C)CC2(O)OC(C)(C(=C)O[Si](C)(C)C)OC2(C)O1	1691.6	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1(C)CC2(O)OC(C)(C(=C)O[Si](C)(C)C)OC2(C)O1	1733.2	Standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,3TMS,isomer #1	C=C(O[Si](C)(C)C)C1(C)CC2(O[Si](C)(C)C)OC(C)(C(=C)O[Si](C)(C)C)OC2(C)O1	1761.3	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,3TMS,isomer #1	C=C(O[Si](C)(C)C)C1(C)CC2(O[Si](C)(C)C)OC(C)(C(=C)O[Si](C)(C)C)OC2(C)O1	1771.2	Standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,1TBDMS,isomer #1	CC(=O)C1(C)CC2(O[Si](C)(C)C(C)(C)C)OC(C)(C(C)=O)OC2(C)O1	1926.4	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC2(O)OC(C)(C(C)=O)OC2(C)O1	1892.5	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(O)CC(C)(C(C)=O)OC2(C)O1	1905.6	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC2(O[Si](C)(C)C(C)(C)C)OC(C)(C(C)=O)OC2(C)O1	2193.9	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC2(O[Si](C)(C)C(C)(C)C)OC(C)(C(C)=O)OC2(C)O1	2172.5	Standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C)OC(C)(C(C)=O)CC2(O[Si](C)(C)C(C)(C)C)O1	2204.7	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(C)OC2(C)OC(C)(C(C)=O)CC2(O[Si](C)(C)C(C)(C)C)O1	2191.0	Standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC2(O)OC(C)(C(=C)O[Si](C)(C)C(C)(C)C)OC2(C)O1	2155.1	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC2(O)OC(C)(C(=C)O[Si](C)(C)C(C)(C)C)OC2(C)O1	2176.5	Standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC2(O[Si](C)(C)C(C)(C)C)OC(C)(C(=C)O[Si](C)(C)C(C)(C)C)OC2(C)O1	2414.0	Semi standard non polar	33892256
1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CC2(O[Si](C)(C)C(C)(C)C)OC(C)(C(=C)O[Si](C)(C)C(C)(C)C)OC2(C)O1	2397.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9610000000-ad42410313cf974eecf1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9040000000-855c83f67060814233d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 10V, Positive-QTOF	splash10-0pb9-2490000000-bfc95ed54ac6ac8cf4a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 20V, Positive-QTOF	splash10-0a4l-4290000000-017f91d4f2e46a023e86	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 40V, Positive-QTOF	splash10-000i-9100000000-99f335cf35c857ccbe5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 10V, Negative-QTOF	splash10-0a4i-0090000000-2cef760302c9835da0eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 20V, Negative-QTOF	splash10-00lr-7090000000-1ce028ad9254ae7b1d6a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 40V, Negative-QTOF	splash10-00lr-9300000000-d88590b24d3fc7e3c11e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 10V, Negative-QTOF	splash10-0a4i-0090000000-c0a22ff1cd2e679f17d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 20V, Negative-QTOF	splash10-0079-9730000000-dcf9d1dc76e1fc3051c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 40V, Negative-QTOF	splash10-000i-9200000000-45bbd5fdbbb13ad3b95f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 10V, Positive-QTOF	splash10-0a4i-0190000000-f94cc44a8c4b39eec07b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 20V, Positive-QTOF	splash10-0006-9610000000-91a4137edd6dc04e084e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 40V, Positive-QTOF	splash10-0006-9200000000-d0b7be9ca812c84aa62b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010379

KNApSAcK ID

Not Available

Chemspider ID

167940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193527

PDB ID

Not Available

ChEBI ID

168972

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1548311

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone (HMDB0032527)

MOL for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

3D MOL for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

3D SDF for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

3D-SDF for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

PDB for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

3D PDB for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

SMILES for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

INCHI for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

Structure for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

3D Structure for HMDB0032527 (1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra