Showing metabocard for (e)-6-Nonenol (MMDBc0047622)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:34:36 UTC
Update Date2025-01-16 07:22:59 UTC
Metabolite IDMMDBc0047622
Metabolite Identification
Common Name(e)-6-Nonenol
Description(Z)-6-Nonen-1-ol is found in fruits. (Z)-6-Nonen-1-ol is a flavouring ingredient. (Z)-6-Nonen-1-ol is present in melon (Cucumis melo).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca68d09410>


  Mrv0541 05061311572D          

 10  9  0  0  0  0            999 V2000
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fca68d09410>

HMDB0040581
     RDKit          3D
(Z)-6-Nonen-1-ol
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.6861   -1.3502    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.1779    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.6292   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.8337   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.2567   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    1.3220   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    0.7373   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -0.1014    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.6181    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -1.3643   -0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.7786   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -2.0755    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -0.9414    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    0.4697    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.6212    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    1.0772   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.4708   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.5571   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -0.2487   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    1.9973    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.9117   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.5775   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.1752   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.9739    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    0.5630    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.2438    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    0.2196    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -1.1888   -0.5901 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fca68d09410>


  Mrv0541 05061311572D          

 10  9  0  0  0  0            999 V2000
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047622

> <DATABASE_NAME>
MIME

> <SMILES>
CC\C=C/CCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-

> <INCHI_KEY>
XJHRZBIBSSVCEL-ARJAWSKDSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.376786485679023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-non-6-en-1-ol

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.6662436143333337

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843936486031904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922621810096448

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.2565

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-non-6-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fca68d09410>

HMDB0040581
     RDKit          3D
(Z)-6-Nonen-1-ol
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.6861   -1.3502    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.1779    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.6292   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.8337   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.2567   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    1.3220   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    0.7373   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -0.1014    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.6181    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -1.3643   -0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.7786   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -2.0755    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -0.9414    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    0.4697    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.6212    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    1.0772   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.4708   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.5571   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -0.2487   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    1.9973    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.9117   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.5775   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.1752   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.9739    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    0.5630    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.2438    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    0.2196    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -1.1888   -0.5901 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END
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PDB for #<Metabolite:0x00007fca68d09410>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.620   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   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:0x00007fca68d09410>

COMPND    HMDB0040581
HETATM    1  C1  UNL     1      -3.686  -1.350   0.614  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.695  -0.178   0.743  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.756   0.629  -0.466  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.738   0.834  -1.256  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.409   0.257  -0.995  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.651   1.322  -0.817  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.016   0.737  -0.551  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.070  -0.101   0.688  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.508  -0.618   0.826  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.791  -1.364  -0.303  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.514  -1.779  -0.395  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.447  -2.076   1.414  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.695  -0.941   0.745  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.128   0.470   1.578  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.760  -0.621   1.037  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.755   1.077  -0.686  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.917   1.471  -2.150  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.362  -0.557  -0.271  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.111  -0.249  -1.980  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.419   1.997   0.042  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.670   1.912  -1.750  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.743   1.577  -0.424  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.401   0.175  -1.444  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.402  -0.974   0.628  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.855   0.563   1.551  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.523  -1.244   1.758  1.00  0.00           H  
HETATM   27  H17 UNL     1       4.205   0.220   0.975  1.00  0.00           H  
HETATM   28  H18 UNL     1       4.721  -1.189  -0.590  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   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   28
END
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SMILES for #<Metabolite:0x00007fca68d09410>

CC\C=C/CCCCCO
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INCHI for #<Metabolite:0x00007fca68d09410>

InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-
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Synonyms
ValueSource
(6Z)-6-Nonen-1-olChEBI
(6Z)-Nonen-1-olChEBI
(Z)-6-NonenolChEBI
(Z)-Non-6-enolChEBI
cis-6-Nonen-1-olChEBI
cis-6-NonenolChEBI
(Z)-Non-6-en-1-olHMDB
3-Adamantanecarboxylic acid, phenyl esterHMDB
FEMA 3465HMDB
Molecular FormulaC9H18O
Average Mass142.2386
Monoisotopic Mass142.135765198
IUPAC Name(6Z)-non-6-en-1-ol
Traditional Name(6Z)-non-6-en-1-ol
CAS Registry NumberNot Available
SMILES
CC\C=C/CCCCCO
InChI Identifier
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-
InChI KeyXJHRZBIBSSVCEL-ARJAWSKDSA-N