Showing metabocard for Cis-2-octen-1-ol (MMDBc0008862)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:34:02 UTC
Update Date2024-04-30 19:34:10 UTC
Metabolite IDMMDBc0008862
Metabolite Identification
Common NameCis-2-octen-1-ol
Description(E)-2-Octen-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (e)-2-octen-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (E)-2-Octen-1-ol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46c83d62e0>


  Mrv0541 02241218172D          

  9  8  0  0  0  0            999 V2000
    0.3296   -1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46c83d62e0>

HMDB0031296
     RDKit          3D
(E)-2-Octen-1-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.0298    0.2928   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.8911    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.3971   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.2559    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.6287    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.5755    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.2238    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.8214   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.5410   -1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.1767   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    1.2191   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.5021   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.5235    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -1.6829   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -2.3112    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -1.6568   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.5681   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.0076    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.3937    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -1.0969   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.9965    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    2.1094    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.0456   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.7076   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    1.1570   -0.5390 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46c83d62e0>


  Mrv0541 02241218172D          

  9  8  0  0  0  0            999 V2000
    0.3296   -1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008862

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC\C=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-

> <INCHI_KEY>
AYQPVPFZWIQERS-SREVYHEPSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.260529212637667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-oct-2-en-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.3775824093333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081474081720494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3257632366554546

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.50149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-oct-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46c83d62e0>

HMDB0031296
     RDKit          3D
(E)-2-Octen-1-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.0298    0.2928   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.8911    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.3971   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.2559    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -0.6287    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.5755    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    1.2238    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.8214   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.5410   -1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.1767   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    1.2191   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.5021   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.5235    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -1.6829   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -2.3112    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -1.6568   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.5681   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.0076    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.3937    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -1.0969   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.9965    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    2.1094    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.0456   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.7076   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    1.1570   -0.5390 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
M  END
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PDB for #<Metabolite:0x00007f46c83d62e0>

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  O   UNK     0       0.615  -2.078   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.769  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.615   2.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+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                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f46c83d62e0>

COMPND    HMDB0031296
HETATM    1  C1  UNL     1       3.030   0.293  -0.906  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.934  -0.891   0.030  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.507  -1.397  -0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.621  -0.256   0.403  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.848  -0.629   0.383  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.591   0.576   0.835  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.494   1.224   0.125  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.885   0.821  -1.239  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.273   0.541  -1.194  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.390   0.177  -1.792  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.691   1.219  -0.370  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.081   0.502  -1.211  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.168  -0.523   1.051  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.654  -1.683  -0.253  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.370  -2.311   0.574  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.316  -1.657  -1.116  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.758   0.568  -0.298  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.902  -0.008   1.446  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.944  -1.394   1.222  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.189  -1.097  -0.523  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.401   0.996   1.848  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.971   2.109   0.591  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.360  -0.046  -1.639  1.00  0.00           H  
HETATM   24  H15 UNL     1      -2.802   1.708  -1.935  1.00  0.00           H  
HETATM   25  H16 UNL     1      -4.664   1.157  -0.539  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9   23   24
CONECT    9   25
END
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SMILES for #<Metabolite:0x00007f46c83d62e0>

CCCCC\C=C/CO
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INCHI for #<Metabolite:0x00007f46c83d62e0>

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-
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Synonyms
ValueSource
(2E)-2-Octen-1-olHMDB
(e)-2-OctenolHMDB
(e)-Oct-2-en-1-olHMDB
(e)-Oct-2-enolHMDB
2-(e)-Octen-1-olHMDB
FEMA 3887HMDB
trans-1-Oct-2-enolHMDB
trans-2-Octen-1-olHMDB
trans-2-OctenolHMDB
Molecular FormulaC8H16O
Average Mass128.212
Monoisotopic Mass128.120115134
IUPAC Name(2Z)-oct-2-en-1-ol
Traditional Name(2Z)-oct-2-en-1-ol
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CO
InChI Identifier
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-
InChI KeyAYQPVPFZWIQERS-SREVYHEPSA-N