Showing metabocard for Isocineole (MMDBc0047716)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:23 UTC
Update Date2022-09-01 01:47:49 UTC
Metabolite IDMMDBc0047716
Metabolite Identification
Common NameIsocineole
Description1,4-Cineole belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on 1,4-Cineole.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12410b5608>


  Mrv1652310031711082D          

 11 12  0  0  0  0            999 V2000
    0.2757   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f12410b5608>

HMDB0036096
     RDKit          3D
1,4-Cineole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.6685    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.2770   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.9584   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.2084   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.7586    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -1.2131    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.1668   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5194   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.2163    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.5563    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.1455   -1.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    1.7773    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.4454    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.1147    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.1066   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.6522   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -1.6752   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.4158   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.2005    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -1.5974    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.1780    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -1.2336    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.3518   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.0575   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.2627   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.1732    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    1.9406   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.3195   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.8792    1.3275 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
  7 11  1  0
 10  4  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f12410b5608>


  Mrv1652310031711082D          

 11 12  0  0  0  0            999 V2000
    0.2757   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047716

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C12CCC(C)(CC1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3

> <INCHI_KEY>
RFFOTVCVTJUTAD-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89114577953177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.5043270663333335

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20967657347654

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
45.7069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-cineol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12410b5608>

HMDB0036096
     RDKit          3D
1,4-Cineole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.6685    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.2770   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.9584   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.2084   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.7586    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -1.2131    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.1668   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5194   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.2163    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.5563    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.1455   -1.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    1.7773    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.4454    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.1147    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.1066   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.6522   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -1.6752   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.4158   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.2005    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -1.5974    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.1780    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -1.2336    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.3518   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.0575   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.2627   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.1732    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    1.9406   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.3195   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.8792    1.3275 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
  7 11  1  0
 10  4  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

PDB for #<Metabolite:0x00007f12410b5608>

HEADER    PROTEIN                                 03-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-17         0                                  
HETATM    1  C   UNK     0       0.515  -2.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.182  -2.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.182   1.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.515   1.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.182   0.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.515   0.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.848   4.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.848  -2.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.848   2.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.848  -0.524   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.463   1.016   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    9                                                            
CONECT    8    1    2   10                                                  
CONECT    9    3    4    7   11                                             
CONECT   10    5    6    8   11                                             
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for #<Metabolite:0x00007f12410b5608>

COMPND    HMDB0036096
HETATM    1  C1  UNL     1      -2.725   0.668   0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.755   0.277  -0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.212  -0.958  -1.223  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.343   0.208  -0.034  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.065  -0.759   1.064  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.359  -1.213   0.705  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.730  -0.167  -0.304  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.927  -0.519  -1.096  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.740   1.216   0.288  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.240   1.556   0.329  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.544  -0.146  -1.081  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.736   1.777   0.758  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.760   0.445   0.188  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.537   0.115   1.487  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.783   1.107  -1.273  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.035  -0.652  -1.926  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.610  -1.675  -0.467  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.434  -1.416  -1.846  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.012  -0.201   2.042  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.754  -1.597   1.134  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.267  -2.178   0.179  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.010  -1.234   1.585  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.352   0.352  -1.609  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.643  -1.058  -0.452  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.605  -1.263  -1.877  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.068   1.173   1.360  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.314   1.941  -0.283  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.014   2.320  -0.465  1.00  0.00           H  
HETATM   29  H18 UNL     1      -0.074   1.879   1.328  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   10   11
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   11
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   28   29
END
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SMILES for #<Metabolite:0x00007f12410b5608>

CC(C)C12CCC(C)(CC1)O2
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INCHI for #<Metabolite:0x00007f12410b5608>

InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
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Synonyms
ValueSource
1,4-Epoxy-p-menthaneKegg
1,4-CineolHMDB
1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptaneHMDB
1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptaneHMDB
1-Isopropyl-4-methylbicyclo[2.2.1]heptaneHMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptaneHMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptaneHMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9ciHMDB
7-oxabicyclo(2.2.1)Heptane, 1-isopropyl-4-methyl- (6ci)HMDB
IsocineoleHMDB
IsocinepleHMDB
P-CineoleHMDB
P-Menthane, 1,4-epoxyHMDB
Molecular FormulaC10H18O
Average Mass154.2493
Monoisotopic Mass154.135765198
IUPAC Name1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
Traditional Name1,4-cineol
CAS Registry NumberNot Available
SMILES
CC(C)C12CCC(C)(CC1)O2
InChI Identifier
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
InChI KeyRFFOTVCVTJUTAD-UHFFFAOYSA-N