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Showing metabocard for (+/-)-Dihydromintlactone (HMDB0032219)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:33 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032219
Secondary Accession Numbers
  • HMDB32219
Metabolite Identification
Common Name(+/-)-Dihydromintlactone
Description(+/-)-Dihydromintlactone belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on (+/-)-Dihydromintlactone.
Structure
Data?1563862233
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032219 ((+/-)-Dihydromintlactone)

  Mrv0541 05061306242D          

 12 13  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032219 ((+/-)-Dihydromintlactone)

HMDB0032219
     RDKit          3D
(+/-)-Dihydromintlactone
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.3140   -0.3074   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -0.2724    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -1.4100   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3409    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.0064   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    1.1034    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    1.0916   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    2.2284    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.8441    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    2.6264    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    0.3691    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.2500   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    0.3531   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.1489    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.3450   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.3999    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -2.3421   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -1.3228   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -1.5974    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -2.0861   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.1805   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.9284    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    1.1931   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8391    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    0.0601    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.1334   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.3342    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104    0.1691    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0032219 ((+/-)-Dihydromintlactone)

  Mrv0541 05061306242D          

 12 13  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032219

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC(C)CC2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-9H,3-5H2,1-2H3

> <INCHI_KEY>
FGDINYRLQOKVQS-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.200922997691425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dimethyl-octahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.264469688666666

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.082138917003127

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.644400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethyl-hexahydro-3H-1-benzofuran-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032219 ((+/-)-Dihydromintlactone)

HMDB0032219
     RDKit          3D
(+/-)-Dihydromintlactone
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.3140   -0.3074   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -0.2724    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -1.4100   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3409    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.0064   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    1.1034    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    1.0916   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    2.2284    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.8441    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    2.6264    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    0.3691    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.2500   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    0.3531   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.1489    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.3450   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.3999    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -2.3421   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -1.3228   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -1.5974    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -2.0861   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.1805   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.9284    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    1.1931   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8391    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    0.0601    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.1334   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.3342    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104    0.1691    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

PDB for HMDB0032219 ((+/-)-Dihydromintlactone)

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       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    6    9                                                       
CONECT    6    1    3    5                                                  
CONECT    7    2    8   10                                                  
CONECT    8    4    7    9                                                  
CONECT    9    5    8   12                                                  
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0032219 ((+/-)-Dihydromintlactone)

COMPND    HMDB0032219
HETATM    1  C1  UNL     1       3.314  -0.307  -0.577  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.001  -0.272   0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.145  -1.410  -0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.272  -1.341   0.252  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.795   0.006  -0.056  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.067   1.103   0.592  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.368   1.092  -0.118  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.757   2.228   0.305  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.083   1.844   0.416  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.048   2.626   0.413  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.116   0.369   0.534  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.289  -0.250  -0.160  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.263   0.353  -1.466  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.074   0.149   0.121  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.593  -1.345  -0.846  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.137  -0.400   1.239  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.602  -2.342  -0.003  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.023  -1.323  -1.434  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.252  -1.597   1.326  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.859  -2.086  -0.324  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.734   0.181  -1.140  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.191   0.928   1.666  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.238   1.193  -1.212  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.086   1.839   0.260  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.122   0.060   1.591  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.274  -0.133  -1.249  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.292  -1.334   0.117  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.210   0.169   0.313  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    7   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   11   21
CONECT    6    7    8   22
CONECT    7   23   24
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   25
CONECT   12   26   27   28
END
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SMILES for HMDB0032219 ((+/-)-Dihydromintlactone)

CC1C2CCC(C)CC2OC1=O
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INCHI for HMDB0032219 ((+/-)-Dihydromintlactone)

InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-9H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name3,6-dimethyl-octahydro-1-benzofuran-2-one
Traditional Name3,6-dimethyl-hexahydro-3H-1-benzofuran-2-one
CAS Registry Number92015-65-1
SMILES
CC1C2CCC(C)CC2OC1=O
InChI Identifier
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-9H,3-5H2,1-2H3
InChI KeyFGDINYRLQOKVQS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB009289
KNApSAcK IDNot Available
Chemspider ID10633221
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14344497
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .