Showing metabocard for trans-2-Octenoic acid (MMDBc0047780)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:42:18 UTC
Update Date2024-09-29 13:38:53 UTC
Metabolite IDMMDBc0047780
Metabolite Identification
Common Nametrans-2-Octenoic acid
Descriptiontrans-2-Octenoic acid or (2E)-oct-2-enoic acid is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a medium-chain fatty acid, a monounsaturated fatty acid, a straight-chain fatty acid and an olefinic fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46c2189380>


  Mrv1652305271900312D          

 10  9  0  0  0  0            999 V2000
   -2.3212   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  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
  9 10  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46c2189380>

HMDB0001568
     RDKit          3D
trans-2-Octenoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.3082    1.6495    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.2082    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.0159   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.3729   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -1.7317   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.7958   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.0770    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.8169   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.8913   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.6067    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.6951    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    2.3209    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    1.9673    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.0915    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -0.4781    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.7378   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    0.1485   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -2.1638   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -1.4155   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -2.7380   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.7516    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -0.7449   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1640    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.3158    1.2011 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  2  0
  8 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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46c2189380>


  Mrv1652305271900312D          

 10  9  0  0  0  0            999 V2000
   -2.3212   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  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
  9 10  1  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047780

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+

> <INCHI_KEY>
CWMPPVPFLSZGCY-VOTSOKGWSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.445373502992382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-oct-2-enoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.6978569473333334

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.252182202336849

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.3689

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-octenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46c2189380>

HMDB0001568
     RDKit          3D
trans-2-Octenoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.3082    1.6495    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.2082    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.0159   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.3729   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -1.7317   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.7958   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.0770    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.8169   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.8913   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.6067    0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.6951    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    2.3209    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    1.9673    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.0915    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -0.4781    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.7378   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    0.1485   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -2.1638   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -1.4155   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -2.7380   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.7516    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -0.7449   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1640    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    1.3158    1.2011 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  2  0
  8 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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007f46c2189380>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.333  -1.397   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.667  -2.167   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -4.333   0.143   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.999  -2.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.666  -1.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.332  -2.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.002  -1.397   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.335  -2.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.669  -1.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.003  -2.167   0.000  0.00  0.00           C+0
CONECT    1    4    3    2                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    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
Download

3D PDB for #<Metabolite:0x00007f46c2189380>

COMPND    HMDB0001568
HETATM    1  C1  UNL     1      -2.308   1.649   0.815  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.799   0.208   0.685  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.478  -0.016  -0.754  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.966  -1.373  -1.072  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.306  -1.732  -0.351  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.418  -0.796  -0.675  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.021  -0.077   0.248  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.102   0.817  -0.149  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.444   0.891  -1.355  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.786   1.607   0.765  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.359   1.695   0.433  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.696   2.321   0.176  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.304   1.967   1.885  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.888   0.091   1.310  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.609  -0.478   1.035  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.718   0.738  -1.061  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.405   0.148  -1.340  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.705  -2.164  -0.845  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.746  -1.416  -2.159  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.646  -2.738  -0.671  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.200  -1.752   0.741  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.702  -0.745  -1.735  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.701  -0.164   1.287  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.654   1.316   1.201  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   10
CONECT   10   24
END
Download

SMILES for #<Metabolite:0x00007f46c2189380>

CCCCC\C=C\C(O)=O
Download

INCHI for #<Metabolite:0x00007f46c2189380>

InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
Download
Synonyms
ValueSource
(e)-2-Octenoic acidChEBI
2-Octenoic acidChEBI
trans-alpha-Octenoic acidChEBI
(e)-2-OctenoateGenerator
2-OctenoateGenerator
trans-a-OctenoateGenerator
trans-a-Octenoic acidGenerator
trans-alpha-OctenoateGenerator
trans-Α-octenoateGenerator
trans-Α-octenoic acidGenerator
trans-2-OctenoateGenerator
(2E)-2-Octenoic acidHMDB
(2E)-Oct-2-enoic acidHMDB
trans-2-Octenoic acidHMDB, ChEBI
(e)-Oct-2-enoateHMDB
(e)-Oct-2-enoic acidHMDB
Molecular FormulaC8H14O2
Average Mass142.1956
Monoisotopic Mass142.099379692
IUPAC Name(2E)-oct-2-enoic acid
Traditional Nametrans-2-octenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
InChI KeyCWMPPVPFLSZGCY-VOTSOKGWSA-N