Showing metabocard for trans-Hex-2-enoic acid (MMDBc0047806)

Not Available
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:43:35 UTC
Update Date2024-09-29 11:50:22 UTC
Metabolite IDMMDBc0047806
Metabolite Identification
Common Nametrans-Hex-2-enoic acid
Descriptiontrans-Hex-2-enoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the pathway, fatty acid biosynthesis. Specifically, it is the product of reaction between (R)-3-Hydroxyhexanoic acid and fatty-acid Synthase.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3c12e598>


  Mrv0541 02241201182D          

  8  7  0  0  0  0            999 V2000
    9.4665   -9.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1910   -8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   -9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6195   -8.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3236   -9.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0372   -8.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0577   -8.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413   -9.3086    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb3c12e598>

HMDB0010719
     RDKit          3D
trans-Hex-2-enoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.0941   -0.5665    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.8722    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    1.0512   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    0.3938   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -0.5559   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -1.1241   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.0410   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.6859    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.0868   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.5656    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -1.1270    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    1.3164    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    1.3768   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    2.1429   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.7352   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.7316    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -0.9042   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.0367    1.1929 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb3c12e598>


  Mrv0541 02241201182D          

  8  7  0  0  0  0            999 V2000
    9.4665   -9.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1910   -8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   -9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6195   -8.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3236   -9.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0372   -8.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0577   -8.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413   -9.3086    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047806

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+

> <INCHI_KEY>
NIONDZDPPYHYKY-SNAWJCMRSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.34882293187318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.8087196173333329

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.125668959637368

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.1669

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-propyl acrylic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb3c12e598>

HMDB0010719
     RDKit          3D
trans-Hex-2-enoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.0941   -0.5665    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.8722    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    1.0512   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    0.3938   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -0.5559   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -1.1241   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.0410   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.6859    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.0868   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.5656    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -1.1270    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    1.3164    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    1.3768   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    2.1429   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.7352   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.7316    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -0.9042   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.0367    1.1929 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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PDB for #<Metabolite:0x00007fdb3c12e598>

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  C   UNK     0      17.671 -17.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.023 -16.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.338 -17.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.690 -16.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.004 -17.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.336 -16.573   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.374 -15.045   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.650 -17.376   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fdb3c12e598>

COMPND    HMDB0010719
HETATM    1  C1  UNL     1      -2.094  -0.566   0.350  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.731   0.872   0.124  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.542   1.051  -0.773  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.674   0.394  -0.210  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.330  -0.556  -0.819  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.507  -1.124  -0.170  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.152  -2.041  -0.744  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.939  -0.686   1.060  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.351  -1.087  -0.610  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.056  -0.566   0.930  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.353  -1.127   0.946  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.491   1.316   1.100  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.596   1.377  -0.331  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.312   2.143  -0.795  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.749   0.735  -1.802  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.015   0.732   0.749  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.002  -0.904  -1.777  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.655   0.037   1.193  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7    8
CONECT    8   18
END
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SMILES for #<Metabolite:0x00007fdb3c12e598>

CCC\C=C\C(O)=O
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INCHI for #<Metabolite:0x00007fdb3c12e598>

InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
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Synonyms
ValueSource
trans-2-Hexenoic acidChEBI
trans-2-HexenoateGenerator
trans-Hex-2-enoateGenerator
IsohydrosorbateGenerator
Molecular FormulaC6H10O2
Average Mass114.1424
Monoisotopic Mass114.068079564
IUPAC Name(2E)-hex-2-enoic acid
Traditional Nameβ-propyl acrylic acid
CAS Registry NumberNot Available
SMILES
CCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
InChI KeyNIONDZDPPYHYKY-SNAWJCMRSA-N