Showing metabocard for trans-2-Octenal (MMDBc0053815)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:35:37 UTC
Update Date2024-10-06 19:17:45 UTC
Metabolite IDMMDBc0053815
Metabolite Identification
Common Nametrans-2-Octenal
Description(E)-oct-2-enal, also known as (e)-2-octenal or 2-trans-octenal, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on (E)-oct-2-enal.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000556b6aee2890>

2-Octenal, (E)-, ID: C2548870
  Mrv1652307301920042D          
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
  9  8  0  0  0  0            999 V2000
    3.5972    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000556b6aee2890>

HMDB0302984
     RDKit          3D
trans-Octen-2-al
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.1866    0.4029   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -0.7997    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.1543   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.0251    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -0.4253   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.5910   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.3375    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.2903    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.4139   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.1382   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.3280   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5134   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.6594    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.6450    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -2.0369    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.4190   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.8586   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.3446    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.7348   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -1.3507   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.5530   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.6261    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    1.0545    1.0150 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
  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
M  END
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3D SDF for #<Metabolite:0x0000556b6aee2890>

2-Octenal, (E)-, ID: C2548870
  Mrv1652307301920042D          
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
  9  8  0  0  0  0            999 V2000
    3.5972    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053815

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

> <INCHI_KEY>
LVBXEMGDVWVTGY-VOTSOKGWSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.199

> <EXACT_MASS>
126.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.850106382186206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-oct-2-enal

> <JCHEM_LOGP>
2.539240695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.4435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-octenal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000556b6aee2890>

HMDB0302984
     RDKit          3D
trans-Octen-2-al
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.1866    0.4029   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -0.7997    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.1543   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.0251    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -0.4253   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.5910   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.3375    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.2903    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.4139   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.1382   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.3280   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5134   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.6594    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.6450    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -2.0369    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.4190   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.8586   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.3446    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.7348   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -1.3507   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.5530   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.6261    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    1.0545    1.0150 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
  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
M  END
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PDB for #<Metabolite:0x0000556b6aee2890>

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2-Octenal, (E)-, ID: C2548870                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       6.715   0.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.387   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.060   0.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.120   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.655   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.447   0.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.327   0.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.775   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x0000556b6aee2890>

COMPND    HMDB0302984
HETATM    1  C1  UNL     1       3.187   0.403  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.673  -0.800   0.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.295  -1.154  -0.182  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.338   0.025   0.019  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.998  -0.425  -0.528  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.046   0.591  -0.417  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.143   0.338   0.286  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.220   1.290   0.441  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.138   2.414  -0.102  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.210   0.138  -1.501  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.648   1.328  -0.198  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.268   0.513  -0.116  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.688  -0.659   1.422  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.347  -1.645   0.092  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.948  -2.037   0.393  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.342  -1.419  -1.237  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.707   0.859  -0.613  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.304   0.345   1.063  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.806  -0.735  -1.591  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.305  -1.351  -0.000  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.965   1.553  -0.888  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.239  -0.626   0.765  1.00  0.00           H  
HETATM   23  H14 UNL     1      -5.093   1.054   1.015  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    9   23
END
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SMILES for #<Metabolite:0x0000556b6aee2890>

CCCCC\C=C\C=O
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INCHI for #<Metabolite:0x0000556b6aee2890>

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
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Synonyms
ValueSource
(2E)-OctenalChEBI
(e)-2-OctenalChEBI
2-trans-OctenalChEBI
Octene-1-oxideChEBI
trans-2-Octen-1-alChEBI
trans-2-OctenalChEBI
trans-Oct-2-enalChEBI
trans-Octen-2-alChEBI
2-OctenalMeSH
2-Octenal, (e)-isomerMeSH
2-Octenal, (Z)-isomerMeSH
(2E)-Oct-2-enalChEBI
Molecular FormulaC8H14O
Average Mass126.199
Monoisotopic Mass126.104465071
IUPAC Name(2E)-oct-2-enal
Traditional Name(E)-2-octenal
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C=O
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
InChI KeyLVBXEMGDVWVTGY-VOTSOKGWSA-N