Showing metabocard for Dihydroactinidiolide (MMDBc0047683)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:37:44 UTC
Update Date2024-04-30 20:28:45 UTC
Metabolite IDMMDBc0047683
Metabolite Identification
Common NameDihydroactinidiolide
DescriptionDihydroactinidiolide is found in coffee and coffee products. Dihydroactinidiolide has been isolated from tea, coffee and fruits. Dihydroactinidiolide is an important aroma constituent of tea.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46dc5cb938>


  Mrv0541 05061308192D          

 13 14  0  0  0  0            999 V2000
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46dc5cb938>

HMDB0035240
     RDKit          3D
Dihydroactinidiolide
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3702    0.2979    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.0067   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.5204   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.4950   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.7811    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -1.3188    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.1181    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    0.1718   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    0.9914    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.0667    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    3.1027    1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.8388    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.6926    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.2304    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -0.0746    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    1.3884    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.1096   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.4210   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.5745   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.7689   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.0461   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.8625    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.2538    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.9359   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -1.5125    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    1.0279   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.7549   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4169   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.5217    1.1786 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46dc5cb938>


  Mrv0541 05061308192D          

 13 14  0  0  0  0            999 V2000
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047683

> <DATABASE_NAME>
MIME

> <SMILES>
CC12CCCC(C)(C)C1=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3

> <INCHI_KEY>
IMKHDCBNRDRUEB-UHFFFAOYSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.888880533069575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.5675599269999996

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8420260168503555

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.9329

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroactinidiolide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46dc5cb938>

HMDB0035240
     RDKit          3D
Dihydroactinidiolide
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3702    0.2979    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.0067   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    0.5204   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.4950   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.7811    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -1.3188    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.1181    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    0.1718   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    0.9914    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    2.0667    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    3.1027    1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    1.8388    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.6926    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.2304    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -0.0746    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    1.3884    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.1096   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.4210   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.5745   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.7689   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.0461   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.8625    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.2538    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.9359   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -1.5125    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    1.0279   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.7549   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4169   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.5217    1.1786 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
M  END
Download

PDB for #<Metabolite:0x00007f46dc5cb938>

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       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10   11                                                  
CONECT    9    7   12   13                                                  
CONECT   10    1    2    5    8                                             
CONECT   11    3    6    8   13                                             
CONECT   12    9                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for #<Metabolite:0x00007f46dc5cb938>

COMPND    HMDB0035240
HETATM    1  C1  UNL     1       2.370   0.298   0.558  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.120  -0.007  -0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.315   0.520  -1.635  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.837  -1.495  -0.230  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.047  -1.781   0.950  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.468  -1.319   0.651  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.432   0.118   0.191  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.881   0.172  -1.290  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.277   0.991   0.848  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.554   2.067   1.300  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.983   3.103   1.919  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.159   1.839   0.952  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.085   0.693   0.327  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.204  -0.230   0.086  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.300  -0.075   1.602  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.516   1.388   0.627  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.671  -0.110  -2.316  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.371   0.421  -1.961  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.971   1.574  -1.638  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.418  -1.769  -1.193  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.802  -2.046  -0.120  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.051  -2.862   1.171  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.277  -1.254   1.843  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.828  -1.936  -0.192  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.107  -1.513   1.509  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.361   1.028  -1.753  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.649  -0.755  -1.813  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.982   0.417  -1.336  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.691   2.522   1.179  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   13
CONECT    3   17   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    9   13
CONECT    8   26   27   28
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   29
END
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SMILES for #<Metabolite:0x00007f46dc5cb938>

CC12CCCC(C)(C)C1=CC(=O)O2
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INCHI for #<Metabolite:0x00007f46dc5cb938>

InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
2-Hydroxy-2,6,6-trimethylcyclohexylidene-1-acetic acid lactoneHMDB
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-oneHMDB
4,5,7,7a-tetrahydro-4,4,7a-Trimethyl-2(6H)benzofuranoneHMDB
2-Hydroxy-2,6,6-trimethylcyclohexylideneacetic acid gamma-lactoneMeSH, HMDB
(S)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranoneGenerator
(S)-5,6,7,7Α-tetrahydro-4,4,7α-trimethyl-2(4H)-benzofuranoneGenerator
Molecular FormulaC11H16O2
Average Mass180.2435
Monoisotopic Mass180.115029756
IUPAC Name4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
Traditional Namedihydroactinidiolide
CAS Registry NumberNot Available
SMILES
CC12CCCC(C)(C)C1=CC(=O)O2
InChI Identifier
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3
InChI KeyIMKHDCBNRDRUEB-UHFFFAOYSA-N