Showing metabocard for (Z)-3-Hexenal (MMDBc0050857)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 20:08:34 UTC
Update Date2024-10-09 17:34:13 UTC
Metabolite IDMMDBc0050857
Metabolite Identification
Common Name(Z)-3-Hexenal
Description(Z)-3-Hexenal is found in fruits. (Z)-3-Hexenal is a flavouring ingredient. (Z)-3-Hexenal is present in apple, cucumber, grape, banana, raspberry, strawberry, black tea and tomat
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91f0688da8>


  Mrv1652309082023492D          

  7  6  0  0  0  0            999 V2000
10005.552910004.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.378310004.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.839610004.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.093110004.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.124210004.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.807610004.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.124210005.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91f0688da8>

HMDB0031498
     RDKit          3D
(Z)-3-Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.5060   -0.0939    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.6520    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.3274   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -0.2357   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -0.6405    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.0576    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    0.8602   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.1645    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    0.2411   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    0.1567    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.7587    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.3592    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.5659   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.4412   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -1.7602    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.4743    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -0.1686    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91f0688da8>


  Mrv1652309082023492D          

  7  6  0  0  0  0            999 V2000
10005.552910004.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.378310004.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.839610004.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.093110004.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.124210004.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.807610004.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.124210005.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0050857

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-

> <INCHI_KEY>
GXANMBISFKBPEX-ARJAWSKDSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.410957587491072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-hex-3-enal

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.2903582186666664

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.394264196820682

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03601977213107

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.2648

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-hexenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91f0688da8>

HMDB0031498
     RDKit          3D
(Z)-3-Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.5060   -0.0939    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.6520    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.3274   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -0.2357   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -0.6405    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.0576    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    0.8602   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.1645    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    0.2411   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    0.1567    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.7587    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.3592    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.5659   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.4412   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -1.7602    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.4743    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -0.1686    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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PDB for #<Metabolite:0x00007f91f0688da8>

HEADER    PROTEIN                                 08-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-20         0                                  
HETATM    1  C   UNK     0    8677.0328675.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8678.5738675.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8675.7018675.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8679.9078675.201   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8674.3658675.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8681.2418675.970   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8674.3658677.511   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f91f0688da8>

COMPND    HMDB0031498
HETATM    1  C1  UNL     1      -2.506  -0.094   0.516  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.169   0.652   0.393  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.533   0.327  -0.904  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.643  -0.236  -0.968  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.526  -0.641   0.123  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.850   0.058   0.069  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.135   0.860  -0.788  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.267  -1.164   0.412  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.210   0.241  -0.290  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.888   0.157   1.530  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.379   1.759   0.430  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.599   0.359   1.279  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.063   0.566  -1.845  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.040  -0.441  -1.986  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.696  -1.760   0.065  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.141  -0.474   1.134  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.582  -0.169   0.832  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7    7   17
END
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SMILES for #<Metabolite:0x00007f91f0688da8>

CC\C=C/CC=O
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INCHI for #<Metabolite:0x00007f91f0688da8>

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-
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Synonyms
ValueSource
(3Z)-HexenalChEBI
(3Z)-3-HexenalHMDB
(Z)-3-Hexen-1-alHMDB
(Z)-Hex-3-enalHMDB
3-(Z)-HexenalHMDB
cis-3-HexenalHMDB
FEMA 2561HMDB
Hex-cis-3-enalHMDB
(e)-2-HexanalMeSH, HMDB
e-2-HexanalMeSH, HMDB
Caproic aldehydeMeSH, HMDB
CapronaldehydeMeSH, HMDB
HexanalMeSH, HMDB
N-HexanalMeSH, HMDB
HexanaldehydeMeSH, HMDB
3-HexenalMeSH, HMDB
(Z)-3-HexenalMeSH
Molecular FormulaC6H10O
Average Mass98.143
Monoisotopic Mass98.073164942
IUPAC Name(3Z)-hex-3-enal
Traditional Namecis-3-hexenal
CAS Registry NumberNot Available
SMILES
CC\C=C/CC=O
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-
InChI KeyGXANMBISFKBPEX-ARJAWSKDSA-N