Showing metabocard for Amyl propanoate (MMDBc0033592)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:54:54 UTC
Update Date2025-01-16 01:28:54 UTC
Metabolite IDMMDBc0033592
Metabolite Identification
Common NameAmyl propanoate
DescriptionPentyl propanoate is a flavouring ingredient Pentyl propanoate is an organic compound which is the ester formed by the condensation of pentanol and propanoic acid. It is also known as apricot essence
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca489867e0>


  Mrv0541 05061306032D          

 10  9  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fca489867e0>

HMDB0031638
     RDKit          3D
Pentyl propanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.5954    1.5848    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.1893    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.0675   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.3853   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -1.5725   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -0.7710    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.8272   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -1.5537   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.0018    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.2805   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.1765   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    2.1378    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    1.5360    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4591   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -0.1479    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.6891    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.3050   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -2.0671   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.7364    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.3519   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -2.6216   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    0.2014    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.5493    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    2.1773    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.3851   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3143   -1.1228 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  1  0
  7  8  2  0
  7  9  1  0
  9 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
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fca489867e0>


  Mrv0541 05061306032D          

 10  9  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033592

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCOC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3

> <INCHI_KEY>
TWSRVQVEYJNFKQ-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.507976596184257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl propanoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.391551868333333

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029676526767397

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.514300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fca489867e0>

HMDB0031638
     RDKit          3D
Pentyl propanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.5954    1.5848    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.1893    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.0675   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.3853   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -1.5725   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -0.7710    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.8272   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -1.5537   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.0018    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.2805   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.1765   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    2.1378    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    1.5360    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4591   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -0.1479    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.6891    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.3050   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -2.0671   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.7364    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.3519   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -2.6216   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    0.2014    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.5493    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    2.1773    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.3851   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3143   -1.1228 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  1  0
  7  8  2  0
  7  9  1  0
  9 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
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for #<Metabolite:0x00007fca489867e0>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.048   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007fca489867e0>

COMPND    HMDB0031638
HETATM    1  C1  UNL     1      -3.595   1.585   0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.066   0.189   0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.657   0.068  -0.134  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.225  -1.385  -0.003  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.189  -1.572  -0.522  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.108  -0.771   0.210  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.429  -0.827  -0.146  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.840  -1.554  -1.083  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.440  -0.002   0.593  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.734   1.281  -0.165  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.142   2.177  -0.515  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.503   2.138   1.295  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.685   1.536   0.112  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.701  -0.459  -0.253  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.127  -0.148   1.448  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.930   0.689   0.395  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.641   0.305  -1.204  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.879  -2.067  -0.584  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.262  -1.736   1.049  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.247  -1.352  -1.604  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.495  -2.622  -0.372  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.112   0.201   1.622  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.415  -0.549   0.660  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.461   2.177   0.452  1.00  0.00           H  
HETATM   25  H15 UNL     1       4.807   1.385  -0.426  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.138   1.314  -1.123  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
CONECT    7    8    8    9
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for #<Metabolite:0x00007fca489867e0>

CCCCCOC(=O)CC
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INCHI for #<Metabolite:0x00007fca489867e0>

InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
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Synonyms
ValueSource
Amyl propionateChEBI
N-Pentyl propionateChEBI
Propionic acid pentyl esterChEBI
Amyl propionic acidGenerator
N-Pentyl propionic acidGenerator
Propionate pentyl esterGenerator
Pentyl propanoic acidGenerator
Amyl propanoateHMDB
N-Amyl N-propionateHMDB
N-Amyl propionateHMDB
N-Pentyl propanoateHMDB
Pentyl propanateHMDB
Pentyl propionateHMDB
Propanoic acid, pentyl esterHMDB
Propionic acid, pentyl esterHMDB
Propionic acid, pentyl ester (6ci,7ci,8ci)HMDB
Molecular FormulaC8H16O2
Average Mass144.2114
Monoisotopic Mass144.115029756
IUPAC Namepentyl propanoate
Traditional Nameamyl propionate
CAS Registry Number624-54-4
SMILES
CCCCCOC(=O)CC
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
InChI KeyTWSRVQVEYJNFKQ-UHFFFAOYSA-N