MiMeDB: Showing metabocard for Heptyl acetate (MMDBc0033497)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:51:05 UTC

Update Date

2024-09-29 04:58:50 UTC

Metabolite ID

MMDBc0033497

Metabolite Identification

Common Name

Heptyl acetate

Description

Heptyl acetate, also known as heptanyl acetate and acetate C-7, is a colorless alcohol-soluble liquid that is the ester formed by the condensation of 1-heptanol and acetic acid. It can be found in alcoholic beverages. Heptyl acetate is present in apple, apricot, banana, orange peel, lemon peel, melon, Bartlett pears, other fruits, heated beef fat, ginger, wines and spirits.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031480
     RDKit          3D
Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.0733   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.7728   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.3382   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7084    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    0.3104    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1489    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.7070    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.2582    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0743    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.2498   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8374    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    0.5195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -1.0060   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1114   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4666   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.8710   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.8582   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7660   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.3453    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.8298    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8927   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.6545    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.6731    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4471   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.7208    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.8274    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5873   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    0.4573    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1779   -1.0918 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
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END

HMDB0031480
     RDKit          3D
Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.0733   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.7728   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.3382   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7084    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    0.3104    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1489    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.7070    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.2582    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0743    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.2498   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8374    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    0.5195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -1.0060   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1114   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4666   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.8710   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.8582   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7660   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.3453    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.8298    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8927   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.6545    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.6731    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4471   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.7208    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.8274    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5873   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    0.4573    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1779   -1.0918 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
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END

COMPND    HMDB0031480
HETATM    1  C1  UNL     1       4.038   0.073  -0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.132   0.773  -1.202  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.678   0.338  -0.975  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.288   0.708   0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168   0.310   0.734  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.371  -1.149   0.590  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.705  -1.707   0.924  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.819  -1.258   0.271  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.475  -0.074   0.293  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.690   0.250  -0.522  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.053   0.837   1.043  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.962   0.520   0.801  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.761  -1.006  -0.208  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.076   0.111  -0.618  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.415   0.467  -2.223  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.236   1.871  -1.078  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.035   0.858  -1.682  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.681  -0.766  -1.078  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.968   0.345   1.200  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.282   1.830   0.481  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.735   0.893  -0.057  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.387   0.654   1.741  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.455  -1.673   1.170  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.119  -1.447  -0.479  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.842  -1.721   2.059  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.630  -2.827   0.712  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.966  -0.587  -1.196  1.00  0.00           H  
HETATM   28  H17 UNL     1      -5.534   0.457   0.179  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.511   1.178  -1.092  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   27   28   29
END

HMDB0031480
     RDKit          3D
Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.0733   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.7728   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.3382   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7084    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    0.3104    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1489    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.7070    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.2582    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0743    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.2498   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8374    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    0.5195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -1.0060   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1114   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4666   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.8710   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.8582   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7660   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.3453    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.8298    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8927   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.6545    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.6731    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4471   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.7208    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.8274    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5873   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    0.4573    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1779   -1.0918 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
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END

Synonyms

Value	Source
Heptyl acetic acid	Generator
1-Heptyl acetate	HMDB
Acetate C-7	HMDB
Acetate C7	HMDB
Acetic acid N-heptyl ester	HMDB
Acetic acid, heptyl ester	HMDB
FEMA 2547	HMDB
Heptanol acetate	HMDB
Heptanyl acetate	HMDB
Heptyl ethanoate	HMDB
N-Heptyl acetate	HMDB
N-Heptyl ethanoate	HMDB

Molecular Formula

C₉H₁₈O₂

Average Mass

158.238

Monoisotopic Mass

158.13067982

IUPAC Name

heptyl acetate

Traditional Name

heptyl acetate

CAS Registry Number

112-06-1

SMILES

CCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3

InChI Key

ZCZSIDMEHXZRLG-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010186 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.58	ALOGPS
logP	2.58	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.09 m³·mol⁻¹	ChemAxon
Polarizability	19.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-853410267495be366ea2	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-f1ad3b37065aca66bd65	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-3768aad8cf9bcfef7e17	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-853410267495be366ea2	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-f1ad3b37065aca66bd65	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-3768aad8cf9bcfef7e17	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-3031befea55c679f3b9b	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4900000000-4c506508fb194b3f8fba	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-b6cab4764269f63e7dfb	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-7295cedbcc8be8b8e347	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-5900000000-53fd69ade6d5cab88c00	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-f1a4a590bc77d99d27e2	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-34670cf673aa57b8e384	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-8900000000-efa0c7282bc2978c44a9	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-751c810ced394961db30	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-6bbab6cc1e093badd217	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-2e1e260625ceb4eef117	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-46c4f9636a0504eabce1	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food		Vitis vinifera	FooDB	Guo Cheng, Ye Liu, Tai-Xin Yue and Zhen-Wen Zhang. Comparison between aroma compounds in wines from four Vitis vinifera grape varieties grown in different shoot positions. Food Sci. Technol, Campinas, 35(2): 237-246, Apr.-Jun. 2015. http://dx.doi.org/10.1590/1678-457X.6438
Plant	Fruit	Pyrus communis	FooDB	Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage on aroma compounds of whole pears and crushed pear flesh. Postharvest Biology and Technology 19 (2000) 279-285
Plant	Fruit	Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus serotina). J. Agrie. Food Chem. 1992, 40, 1925-1929
Plant	Petiole	Cucumis melo	FooDB	DUKE

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0031480

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008054

KNApSAcK ID

Not Available

Chemspider ID

7867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Heptyl acetate

METLIN ID

Not Available

PubChem Compound

8159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Verstrepen KJ, Van Laere SD, Vanderhaegen BM, Derdelinckx G, Dufour JP, Pretorius IS, Winderickx J, Thevelein JM, Delvaux FR: Expression levels of the yeast alcohol acetyltransferase genes ATF1, Lg-ATF1, and ATF2 control the formation of a broad range of volatile esters. Appl Environ Microbiol. 2003 Sep;69(9):5228-37. doi: 10.1128/AEM.69.9.5228-5237.2003. [PubMed:12957907 ]
Tsakiris A, Koutinas AA, Psarianos C, Kourkoutas Y, Bekatorou A: A new process for wine production by penetration of yeast in uncrushed frozen grapes. Appl Biochem Biotechnol. 2010 Oct;162(4):1109-21. doi: 10.1007/s12010-009-8881-8. Epub 2010 Feb 12. [PubMed:20151225 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Heptyl acetate (MMDBc0033497)

MOL for #<Metabolite:0x00007fdb70c09740>

3D MOL for #<Metabolite:0x00007fdb70c09740>

3D SDF for #<Metabolite:0x00007fdb70c09740>

3D-SDF for #<Metabolite:0x00007fdb70c09740>

PDB for #<Metabolite:0x00007fdb70c09740>

3D PDB for #<Metabolite:0x00007fdb70c09740>

SMILES for #<Metabolite:0x00007fdb70c09740>

INCHI for #<Metabolite:0x00007fdb70c09740>

Structure for #<Metabolite:0x00007fdb70c09740>

3D Structure for #<Metabolite:0x00007fdb70c09740>