Showing metabocard for (3Z,6Z)-3,6-Nonadienal (MMDBc0050355)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 19:55:35 UTC
Update Date2024-10-15 23:06:40 UTC
Metabolite IDMMDBc0050355
Metabolite Identification
Common Name(3Z,6Z)-3,6-Nonadienal
Description(3Z,6Z)-3,6-Nonadienal is found in green vegetables. (3Z,6Z)-3,6-Nonadienal is a constituent of cucumber flavour
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9215a73d08>


  Mrv1652309042000372D          

 10  9  0  0  0  0            999 V2000
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9215a73d08>

HMDB0031152
     RDKit          3D
(3Z,6Z)-3,6-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6778   -0.6308   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.5162   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.8851    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.8125    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.3529   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.8341    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.8254    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.2647    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.2098   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.3522   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -0.5228   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -1.6114   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.5782    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.1673   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.3812   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    1.2487    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    1.1087    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.1340   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.0658   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -1.7237    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.7358    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    1.1956   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    0.5705    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.4526   -1.3570 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9215a73d08>


  Mrv1652309042000372D          

 10  9  0  0  0  0            999 V2000
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0050355

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-

> <INCHI_KEY>
FIDBXHOCOXRPRO-CWWKMNTPSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.502828107522127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,6Z)-nona-3,6-dienal

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.262142557

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.340519052700262

> <JCHEM_PKA_STRONGEST_BASIC>
-7.036023683199441

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.184400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-nonadienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9215a73d08>

HMDB0031152
     RDKit          3D
(3Z,6Z)-3,6-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6778   -0.6308   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.5162   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.8851    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.8125    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.3529   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.8341    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.8254    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.2647    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.2098   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.3522   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -0.5228   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -1.6114   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.5782    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.1673   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.3812   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    1.2487    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    1.1087    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.1340   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.0658   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -1.7237    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.7358    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    1.1956   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    0.5705    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.4526   -1.3570 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
M  END
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PDB for #<Metabolite:0x00007f9215a73d08>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f9215a73d08>

COMPND    HMDB0031152
HETATM    1  C1  UNL     1      -3.678  -0.631  -0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.685   0.516  -0.601  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.998   0.885   0.631  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.713   0.813   0.782  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.209   0.353  -0.256  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.926  -0.834   0.298  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.213  -0.825   0.429  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.085   0.265   0.081  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.060  -0.210  -0.971  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.985  -1.352  -1.353  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.580  -0.523  -0.939  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.196  -1.611  -0.555  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.967  -0.578   0.744  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.129   0.167  -1.447  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.374   1.381  -0.889  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.655   1.249   1.474  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.264   1.109   1.741  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.848   1.134  -0.669  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.300  -0.066  -1.177  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.323  -1.724   0.594  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.695  -1.736   0.846  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.696   1.196  -0.295  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.710   0.570   0.998  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.786   0.453  -1.357  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9   22   23
CONECT    9   10   10   24
END
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SMILES for #<Metabolite:0x00007f9215a73d08>

CC\C=C/C\C=C/CC=O
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INCHI for #<Metabolite:0x00007f9215a73d08>

InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-
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Synonyms
ValueSource
(Z,Z)-3,6-NonadienalHMDB
(Z,Z)-3.6-NonadienalHMDB
Molecular FormulaC9H14O
Average Mass138.2069
Monoisotopic Mass138.10446507
IUPAC Name(3Z,6Z)-nona-3,6-dienal
Traditional Name3,6-nonadienal
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/CC=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-
InChI KeyFIDBXHOCOXRPRO-CWWKMNTPSA-N