Showing metabocard for 3-Hexenyl butanoate (MMDBc0033407)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:47:17 UTC
Update Date2022-08-31 22:35:52 UTC
Metabolite IDMMDBc0033407
Metabolite Identification
Common Name3-Hexenyl butanoate
Description3-Hexenyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 3-Hexenyl butanoate.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca4879eb80>

61839
  Mrv0541 02241223102D          

 12 11  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8 11  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fca4879eb80>

HMDB0302421
     RDKit          3D
Hex-trans-3-enyl butyrate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.5105    0.9053   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.1902    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -0.0891    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -0.2479    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.5378    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.0264   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -1.0707   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.6545   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -1.1739    0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.3697   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.5960   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.0900    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    0.4365    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.1464   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.8134   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.5343    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.9660    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -0.9316    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.5869    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -2.3082    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -1.3843    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.0330   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -2.0583   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.0006   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.3307   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    1.2767   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.4203   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.2992    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    1.8865    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.5077    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fca4879eb80>

61839
  Mrv0541 02241223102D          

 12 11  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8 11  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033407

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(=O)OCCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3

> <INCHI_KEY>
ZCHOPXVYTWUHDS-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.361521137170932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hex-3-en-1-yl butanoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.918767541666666

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033293900568625

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.832899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hex-3-en-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fca4879eb80>

HMDB0302421
     RDKit          3D
Hex-trans-3-enyl butyrate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.5105    0.9053   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.1902    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -0.0891    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -0.2479    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.5378    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.0264   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -1.0707   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.6545   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -1.1739    0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.3697   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.5960   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.0900    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    0.4365    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.1464   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.8134   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.5343    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.9660    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -0.9316    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.5869    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -2.3082    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -1.3843    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.0330   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -2.0583   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.0006   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.3307   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    1.2767   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.4203   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.2992    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    1.8865    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.5077    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

PDB for #<Metabolite:0x00007fca4879eb80>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 61839                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.748   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
CONECT    1    6    7                                                       
CONECT    2    7                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    6    8                                                       
CONECT    6    1    5                                                       
CONECT    7    1    2    3                                                  
CONECT    8    5   11                                                       
CONECT    9    4                                                            
CONECT   10   11   12                                                       
CONECT   11    8   10                                                       
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for #<Metabolite:0x00007fca4879eb80>

COMPND    HMDB0302421
HETATM    1  C1  UNL     1      -4.511   0.905  -0.388  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.348   1.190   0.547  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.642  -0.089   0.786  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.366  -0.248   0.463  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.647  -1.538   0.701  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.173  -2.026  -0.638  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.689  -1.071  -1.209  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.881  -0.655  -0.643  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.205  -1.174   0.454  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.738   0.370  -1.318  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.948   0.596  -0.444  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.467   1.090   0.899  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.307   0.436   0.260  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.167   0.146  -1.109  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.911   1.813  -0.855  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.762   1.534   1.538  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.691   1.966   0.121  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.153  -0.932   1.232  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.844   0.587   0.016  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.366  -2.308   1.072  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.127  -1.384   1.451  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.290  -3.033  -0.570  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.081  -2.058  -1.299  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.108   0.001  -2.297  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.204   1.331  -1.440  1.00  0.00           H  
HETATM   26  H14 UNL     1       4.685   1.277  -0.910  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.425  -0.420  -0.316  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.538   0.299   1.677  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.201   1.887   1.206  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.462   1.508   0.779  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   28   29   30
END
Download

SMILES for #<Metabolite:0x00007fca4879eb80>

CCCC(=O)OCCC=CCC
Download

INCHI for #<Metabolite:0x00007fca4879eb80>

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3
Download
Synonyms
ValueSource
3-Hexenyl butanoic acidGenerator
Hex-trans-3-enyl butyric acidGenerator
Molecular FormulaC10H18O2
Average Mass170.2487
Monoisotopic Mass170.13067982
IUPAC Namehex-3-en-1-yl butanoate
Traditional Namehex-3-en-1-yl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCCC=CCC
InChI Identifier
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3
InChI KeyZCHOPXVYTWUHDS-UHFFFAOYSA-N