Showing metabocard for cis-Hexenal (MMDBc0033608)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:55:39 UTC
Update Date2024-04-30 20:13:42 UTC
Metabolite IDMMDBc0033608
Metabolite Identification
Common Namecis-Hexenal
Description(Z)-2-Hexenal, also known as (Z)-hex-2-en-1-al or cis-2-hexenal, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (Z)-2-Hexenal has been detected, but not quantified in, corns (Zea mays). This could make (Z)-2-hexenal a potential biomarker for the consumption of these foods (Z)-2-Hexenal is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (Z)-2-Hexenal.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecf47cede8>


  Mrv0541 02241219492D          

  7  6  0  0  0  0            999 V2000
   -2.7255    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecf47cede8>

HMDB0040264
     RDKit          3D
(Z)-2-Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4382   -0.6030   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    0.3348    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.4295    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    0.6088    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.7610    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.0603   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.0154   -1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.7148   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.1893    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.6267    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    0.8958   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.0404    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.1055   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.0190    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.3537    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    1.6020    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    0.1670   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecf47cede8>


  Mrv0541 02241219492D          

  7  6  0  0  0  0            999 V2000
   -2.7255    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033608

> <DATABASE_NAME>
MIME

> <SMILES>
CCC\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4-

> <INCHI_KEY>
MBDOYVRWFFCFHM-PLNGDYQASA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372071198647959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-hex-2-enal

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.650103365

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.201821978414376

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.241500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-hex-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fecf47cede8>

HMDB0040264
     RDKit          3D
(Z)-2-Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4382   -0.6030   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    0.3348    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.4295    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    0.6088    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.7610    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.0603   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.0154   -1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.7148   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.1893    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.6267    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    0.8958   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.0404    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.1055   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.0190    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.3537    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    1.6020    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    0.1670   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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PDB for #<Metabolite:0x00007fecf47cede8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.088   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.754   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.420   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.087   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.247   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.088   5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.754   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fecf47cede8>

COMPND    HMDB0040264
HETATM    1  C1  UNL     1       2.438  -0.603  -0.308  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.323   0.335   0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.035  -0.429   0.406  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.965   0.609   0.696  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.117   0.761   0.069  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.592  -0.060  -1.006  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.977  -1.015  -1.474  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.558  -0.715  -1.403  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.374  -0.189   0.089  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.216  -1.627   0.105  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.060   0.896  -0.902  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.604   1.040   0.821  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.135  -1.106  -0.404  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.302  -1.019   1.321  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.794   1.354   1.498  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.781   1.602   0.401  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.550   0.167  -1.436  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7   17
END
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SMILES for #<Metabolite:0x00007fecf47cede8>

CCC\C=C/C=O
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INCHI for #<Metabolite:0x00007fecf47cede8>

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4-
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Synonyms
ValueSource
(Z)-Hex-2-en-1-alChEBI
(Z)-Hex-2-enalChEBI
cis-2-HexenalChEBI
(Z)-2-HexenalChEBI
Molecular FormulaC6H10O
Average Mass98.143
Monoisotopic Mass98.073164942
IUPAC Name(2Z)-hex-2-enal
Traditional Name(2Z)-hex-2-enal
CAS Registry Number505-57-7
SMILES
CCC\C=C/C=O
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4-
InChI KeyMBDOYVRWFFCFHM-PLNGDYQASA-N