Showing metabocard for 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- (MMDBc0047652)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:02 UTC
Update Date2022-09-01 01:47:31 UTC
Metabolite IDMMDBc0047652
Metabolite Identification
Common Name3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-
Description3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a non-aromatic closed ring of carbon atoms in which at least 2 atoms are connected by a double bond.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91f141e170>


  Mrv0541 03071314312D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f91f141e170>

HMDB0059827
     RDKit          3D
3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.7532    0.8206    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.3287    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.6728   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.2959   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -1.1314   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    0.0050   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.5913    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.4556   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.5739   -1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    1.1689    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    0.9239    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    1.6104    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.3868   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.0146    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -1.6744   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -0.5001   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -2.1058   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -1.7749   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.7621    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -1.1793   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -1.3271    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    0.1691    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.2497   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    2.0554    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    1.5229    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    1.9200    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.3090    2.3161 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 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:0x00007f91f141e170>


  Mrv0541 03071314312D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047652

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(C)CC(C)(CC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3

> <INCHI_KEY>
HPPUQZZCHCEJEW-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.201016707147545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.4123554396666664

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.097864053198037

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.1021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91f141e170>

HMDB0059827
     RDKit          3D
3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.7532    0.8206    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.3287    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.6728   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.2959   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -1.1314   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    0.0050   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.5913    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.4556   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.5739   -1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    1.1689    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    0.9239    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    1.6104    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.3868   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.0146    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -1.6744   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -0.5001   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -2.1058   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -1.7749   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.7621    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -1.1793   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -1.3271    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    0.1691    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.2497   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    2.0554    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    1.5229    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    1.9200    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.3090    2.3161 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for #<Metabolite:0x00007f91f141e170>

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.797   4.937   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    9   10                                                       
CONECT    7   10   11                                                       
CONECT    8    1    4    9                                                  
CONECT    9    2    6    8                                                  
CONECT   10    3    5    6    7                                             
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f91f141e170>

COMPND    HMDB0059827
HETATM    1  C1  UNL     1      -2.753   0.821   0.309  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.353   0.329   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.937  -0.673  -0.312  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.867  -1.296  -1.279  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.454  -1.131  -0.153  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.447   0.005  -0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.718  -0.591   0.555  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.806   0.456  -1.433  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.555   1.574  -1.840  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.946   1.169   0.736  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.391   0.924   1.395  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.942   1.610   1.089  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.787   1.387  -0.665  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.499   0.015   0.351  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.344  -1.674  -2.180  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.586  -0.500  -1.605  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.447  -2.106  -0.781  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.793  -1.775  -0.995  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.500  -1.762   0.772  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.232  -1.179  -0.245  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.384  -1.327   1.325  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.365   0.169   1.014  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.309  -0.250  -2.092  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.791   2.055   0.055  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.645   1.523   1.520  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.754   1.920   1.745  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.282   0.309   2.316  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4    5
CONECT    4   15   16   17
CONECT    5    6   18   19
CONECT    6    7    8   10
CONECT    7   20   21   22
CONECT    8    9    9   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for #<Metabolite:0x00007f91f141e170>

CC1=C(C)CC(C)(CC1)C=O
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INCHI for #<Metabolite:0x00007f91f141e170>

InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3
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SynonymsNot Available
Molecular FormulaC10H16O
Average Mass152.2334
Monoisotopic Mass152.120115134
IUPAC Name1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde
Traditional Name1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=C(C)CC(C)(CC1)C=O
InChI Identifier
InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3
InChI KeyHPPUQZZCHCEJEW-UHFFFAOYSA-N