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Showing metabocard for Pentyl acetate (HMDB0039095)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 00:27:18 UTC
Update Date2023-02-21 17:26:51 UTC
HMDB IDHMDB0039095
Secondary Accession Numbers
  • HMDB39095
Metabolite Identification
Common NamePentyl acetate
DescriptionPentyl acetate, also known as amyl acetic ester or amyl acetic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Pentyl acetate is a banana, ethereal, and fruity tasting compound. Pentyl acetate has been detected, but not quantified in, several different foods, such as blackberries (Rubus), asian pears (Pyrus pyrifolia), apples (Malus pumila), papayas (Carica papaya), and cocoa beans (Theobroma cacao). This could make pentyl acetate a potential biomarker for the consumption of these foods. Pentyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Pentyl acetate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039095 (Pentyl acetate)

  Mrv0541 05061310502D          

  9  8  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0039095 (Pentyl acetate)

HMDB0039095
     RDKit          3D
Pentyl acetate
 23 22  0  0  0  0  0  0  0  0999 V2000
    1.9759    1.2270    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.2412   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -1.1805   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.5517    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.3142    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.0003    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.3087   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    1.7360   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.5663   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.8193    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.5916    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    2.1450    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.5108   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.3305   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -1.7858   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.4667   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.6448    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.0588    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.9907   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -1.6227    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    1.9215   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.9497   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    2.4013    0.2622 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  1  0
  7  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
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  END
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3D SDF for HMDB0039095 (Pentyl acetate)

  Mrv0541 05061310502D          

  9  8  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039095

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

> <INCHI_KEY>
PGMYKACGEOXYJE-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.496642448587323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl acetate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.6910160213333332

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812174629618

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039095 (Pentyl acetate)

HMDB0039095
     RDKit          3D
Pentyl acetate
 23 22  0  0  0  0  0  0  0  0999 V2000
    1.9759    1.2270    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.2412   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -1.1805   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.5517    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.3142    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.0003    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.3087   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    1.7360   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.5663   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.8193    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.5916    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    2.1450    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.5108   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.3305   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -1.7858   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.4667   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.6448    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.0588    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.9907   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -1.6227    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    1.9215   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.9497   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    2.4013    0.2622 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  1  0
  7  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
  8 21  1  0
  8 22  1  0
  8 23  1  0
M  END
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PDB for HMDB0039095 (Pentyl acetate)

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      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0039095 (Pentyl acetate)

COMPND    HMDB0039095
HETATM    1  C1  UNL     1       1.976   1.227   0.292  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.621   0.241  -0.777  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.636  -1.180  -0.350  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.713  -1.552   0.754  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.732  -1.314   0.469  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.091  -0.000   0.196  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.392   0.309  -0.076  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.726   1.736  -0.363  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.289  -0.566  -0.089  1.00  0.00           O  
HETATM   10  H1  UNL     1       1.889   0.819   1.316  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.020   1.592   0.192  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.326   2.145   0.220  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.657   0.511  -1.247  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.418   0.330  -1.577  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.341  -1.786  -1.255  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.692  -1.467  -0.157  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.836  -2.645   0.937  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.983  -1.059   1.709  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.119  -1.991  -0.339  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.297  -1.623   1.397  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.788   1.921  -0.061  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.579   1.950  -1.453  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.093   2.401   0.262  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
CONECT    7    8    9    9
CONECT    8   21   22   23
END
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SMILES for HMDB0039095 (Pentyl acetate)

CCCCCOC(C)=O
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INCHI for HMDB0039095 (Pentyl acetate)

InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Amyl acetateChEBI
Amyl acetic esterChEBI
Amyl acetic acidGenerator
Pentyl acetic acidGenerator
1-AcetoxypentaneHMDB
1-Pentanol acetateHMDB
1-Pentanol, acetateHMDB
1-Pentyl acetateHMDB
Acetic acid N-amyl esterHMDB
Acetic acid, amyl esterHMDB
Acetic acid, N-pentyl esterHMDB
Acetic acid, pentyl esterHMDB
Amyl acetic etherHMDB
N-Amyl acetateHMDB
N-Pentyl acetateHMDB
N-Pentyl ethanoateHMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Namepentyl acetate
Traditional Nameamyl acetate
CAS Registry Number628-63-7
SMILES
CCCCCOC(C)=O
InChI Identifier
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChI KeyPGMYKACGEOXYJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-70.8 °CNot Available
Boiling Point149.00 to 150.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.7 mg/mL at 20 °CNot Available
LogP2.30Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018599
KNApSAcK IDC00050429
Chemspider ID11843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmyl acetate
METLIN IDNot Available
PubChem Compound12348
PDB IDNot Available
ChEBI ID87362
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .