Showing metabocard for 3,9-Epoxy-p-menth-1-ene (MMDBc0047659)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:22 UTC
Update Date2022-09-01 01:47:34 UTC
Metabolite IDMMDBc0047659
Metabolite Identification
Common Name3,9-Epoxy-p-menth-1-ene
Description3,9-Epoxy-p-menth-1-ene 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 3,9-Epoxy-p-menth-1-ene.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46be2aa880>


  Mrv1533004161506002D          

 11 12  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    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
    2.6378   -1.5229    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46be2aa880>

HMDB0302232
     RDKit          3D
3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.4452   -0.3791    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.1885   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -1.1924   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0202   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0128   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -1.4700    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.0154    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.7230    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    0.2974   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    1.3921   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.1730   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.3247    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.4428    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.4426    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -2.1953   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -1.2269   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -1.8124    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.8635    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3943    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.6348    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.8030    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.3875   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    0.6061   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    1.6112    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    2.3365   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    1.8884    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.4233   -1.5179 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
  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  1  0
 11  2  1  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46be2aa880>


  Mrv1533004161506002D          

 11 12  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    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
    2.6378   -1.5229    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047659

> <DATABASE_NAME>
MIME

> <SMILES>
CC1COC2C=C(C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3

> <INCHI_KEY>
KBPPPUZMFQKLNP-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.049937002510752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.2175798113333327

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.175936260922022

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.482899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46be2aa880>

HMDB0302232
     RDKit          3D
3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.4452   -0.3791    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.1885   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -1.1924   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0202   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0128   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -1.4700    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.0154    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.7230    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    0.2974   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    1.3921   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.1730   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.3247    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.4428    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.4426    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -2.1953   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -1.2269   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -1.8124    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.8635    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3943    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.6348    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.8030    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.3875   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    0.6061   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    1.6112    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    2.3365   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    1.8884    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.4233   -1.5179 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
  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  1  0
 11  2  1  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for #<Metabolite:0x00007f46be2aa880>

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924  -2.843   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
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for #<Metabolite:0x00007f46be2aa880>

COMPND    HMDB0302232
HETATM    1  C1  UNL     1       3.445  -0.379   0.418  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.077  -0.188  -0.136  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.240  -1.192  -0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.121  -1.020  -0.889  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.929  -2.013  -0.380  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.847  -1.470   0.463  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.731   0.015   0.466  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.031   0.723   0.168  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.726   0.297  -0.651  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.162   1.392  -0.204  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.625   1.173  -0.474  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.904  -1.325   0.066  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.421  -0.443   1.543  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.101   0.443   0.073  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.618  -2.195  -0.074  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.039  -1.227  -1.998  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.904  -1.812   0.270  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.627  -1.863   1.499  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.371   0.394   1.440  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.679   0.635   1.043  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.777   1.803   0.015  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.498   0.387  -0.781  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.292   0.606  -1.579  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.033   1.611   0.868  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.119   2.336  -0.739  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.181   1.888   0.167  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.885   1.423  -1.518  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    9   16
CONECT    5    6
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for #<Metabolite:0x00007f46be2aa880>

CC1COC2C=C(C)CCC12
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INCHI for #<Metabolite:0x00007f46be2aa880>

InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3
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Synonyms
ValueSource
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuranMeSH
AnethofuranMeSH
Molecular FormulaC10H16O
Average Mass152.237
Monoisotopic Mass152.120115135
IUPAC Name3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
Traditional Name3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
CAS Registry NumberNot Available
SMILES
CC1COC2C=C(C)CCC12
InChI Identifier
InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3
InChI KeyKBPPPUZMFQKLNP-UHFFFAOYSA-N