Showing metabocard for beta-Cyclocitral (MMDBc0047766)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:39 UTC
Update Date2025-01-16 07:46:36 UTC
Metabolite IDMMDBc0047766
Metabolite Identification
Common Namebeta-Cyclocitral
Descriptionbeta-Cyclocitral is found in fig. beta-Cyclocitral is a constituent of saffron and many other plant materials. beta-Cyclocitral is produced by Microcystis species beta-Cyclocitral is a 50:50 mixture with 2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehyde JQM42-W is used as a flavouring ingredient.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922b845c28>


  Mrv1652303202019002D          

 11 11  0  0  0  0            999 V2000
    2.1434   -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
    1.2448    1.8695    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   -0.4125    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
    2.1434    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f922b845c28>

HMDB0041011
     RDKit          3D
beta-Cyclocitral
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.6620    0.8375    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.0585    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    0.6901    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.1412    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    2.7314    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    0.0350   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.4662    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.4496   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -1.4738   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.8819   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -1.3851   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1894    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    1.5521   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    1.4243    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.6856    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -0.3999    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    0.7429    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872    1.3046    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.5502   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    1.3887   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -0.3566   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.9312   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -1.8816    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -1.4143   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -2.9735   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.9746    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -1.5745   -0.7387 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  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 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
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 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:0x00007f922b845c28>


  Mrv1652303202019002D          

 11 11  0  0  0  0            999 V2000
    2.1434   -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
    1.2448    1.8695    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   -0.4125    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
    2.1434    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047766

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(C=O)C(C)(C)CCC1

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

> <INCHI_KEY>
MOQGCGNUWBPGTQ-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.032878736164943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.4123554396666664

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3004482772850166

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.1021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-cyclocitral

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f922b845c28>

HMDB0041011
     RDKit          3D
beta-Cyclocitral
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.6620    0.8375    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.0585    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    0.6901    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    2.1412    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    2.7314    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    0.0350   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.4662    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.4496   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -1.4738   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.8819   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -1.3851   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1894    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    1.5521   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    1.4243    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.6856    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -0.3999    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    0.7429    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872    1.3046    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.5502   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    1.3887   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -0.3566   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.9312   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -1.8816    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -1.4143   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -2.9735   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.9746    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -1.5745   -0.7387 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  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 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
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 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
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PDB for #<Metabolite:0x00007f922b845c28>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   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       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    5    9                                                  
CONECT    9    7    8   10                                                  
CONECT   10    2    3    6    9                                             
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:0x00007f922b845c28>

COMPND    HMDB0041011
HETATM    1  C1  UNL     1       2.662   0.837   0.533  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.435   0.058   0.244  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.272   0.690   0.248  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.254   2.141   0.540  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.838   2.731   0.543  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.030   0.035  -0.024  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.064   0.466   0.995  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.580   0.450  -1.392  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.953  -1.474  -0.017  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.321  -1.882  -0.723  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.546  -1.385  -0.035  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.553   0.189   0.657  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.839   1.552  -0.293  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.580   1.424   1.473  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.151   2.686   0.746  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.756  -0.400   1.188  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.629   0.743   1.957  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.687   1.305   0.642  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.749   0.550  -2.134  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.179   1.389  -1.308  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.240  -0.357  -1.787  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.784  -1.931  -0.591  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.986  -1.882   1.016  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.281  -1.414  -1.733  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.371  -2.973  -0.880  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.802  -1.975   0.874  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.410  -1.575  -0.739  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4    6
CONECT    4    5    5   15
CONECT    6    7    8    9
CONECT    7   16   17   18
CONECT    8   19   20   21
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for #<Metabolite:0x00007f922b845c28>

CC1=C(C=O)C(C)(C)CCC1
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INCHI for #<Metabolite:0x00007f922b845c28>

InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehydeChEBI
2,6,6-Trimethyl-1-cyclohexene-1-carbaldehydeKegg
b-CyclocitralGenerator
Β-cyclocitralGenerator
1-Formyl-2,6,6-trimethyl-1-cyclohexeneHMDB
2,6,6-Trimethyl-1-cyclohexen-1-carboxaldehydeHMDB
2,6,6-Trimethyl-cyclohexene-1-carboxaldehydeHMDB
2,6,6-Trimethyl-cyclohexenecarboxaldehydeHMDB
2,6,6-Trimethylcyclohex-1-ene-1-carbaldehydeHMDB
2,6,6-Trimethylcyclohexene-1-carbaldehydeHMDB
2,6,6-TrimethylcyclohexenecarbaldehydeHMDB
alpha(beta)-CyclocitralHMDB
beta -CyclocitralHMDB
beta-CyclocitrolHMDB
Molecular FormulaC10H16O
Average Mass152.2334
Monoisotopic Mass152.120115134
IUPAC Name2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
Traditional Nameβ-cyclocitral
CAS Registry NumberNot Available
SMILES
CC1=C(C=O)C(C)(C)CCC1
InChI Identifier
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
InChI KeyMOQGCGNUWBPGTQ-UHFFFAOYSA-N