MiMeDB: Showing metabocard for Pentylbenzene (MMDBc0047742)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:40:34 UTC

Update Date

2022-09-01 01:47:56 UTC

Metabolite ID

MMDBc0047742

Metabolite Identification

Common Name

Pentylbenzene

Description

Pentylbenzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Pentylbenzene can be found in lovage and wild celery, which makes pentylbenzene a potential biomarker for the consumption of these food products. Pentylbenzene is possibly neutral. Outside of the human body, Pentylbenzene is found, on average, in the highest concentration within wild celeries. Pentylbenzene has also been detected, but not quantified in, a few different foods, such as celeriacs, celery stalks, and lovages. This could make pentylbenzene a potential biomarker for the consumption of these foods. Pentylbenzene exists in all eukaryotes, ranging from yeast to humans. Pentylbenzene belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. These are aromatic compounds containing a benzene substituted at one or more positions.

Structure

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

COMPND    HMDB0059834
HETATM    1  C1  UNL     1      -3.156   0.392  -0.550  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.076  -0.521   0.622  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.980  -0.183   1.548  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.620  -0.311   1.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168   0.472  -0.141  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.301   0.147  -0.383  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.645  -0.884  -1.207  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.968  -1.224  -1.462  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.929  -0.453  -0.829  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.594   0.589   0.004  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.272   0.893   0.231  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.243   0.710  -0.663  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.574   1.329  -0.475  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.917  -0.082  -1.522  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.950  -1.579   0.213  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.078  -0.594   1.161  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.195   0.836   1.984  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.101  -0.878   2.447  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.122  -0.078   1.864  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.384  -1.406   0.791  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.244   1.566  -0.045  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.681   0.185  -1.109  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.898  -1.510  -1.720  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.244  -2.041  -2.114  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.966  -0.715  -1.026  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.406   1.141   0.459  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.022   1.727   0.897  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    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   27
END

Synonyms

Value	Source
N-Amylbenzene	HMDB

Molecular Formula

C₁₁H₁₆

Average Mass

148.2447

Monoisotopic Mass

148.125200512

IUPAC Name

pentylbenzene

Traditional Name

pentylbenzene

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3

InChI Key

PWATWSYOIIXYMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	4.81	ALOGPS
logP	4.26	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.5 m³·mol⁻¹	ChemAxon
Polarizability	19.1 Å³	ChemAxon
Number of Rings	1	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)	splash10-0006-9100000000-2d0366b3b374b5ee38c0	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-006t-5900000000-9b44dd941f1ca9387f81	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-2d0366b3b374b5ee38c0	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-006t-5900000000-9b44dd941f1ca9387f81	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-7be2a557c97883139a59	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	splash10-0002-1900000000-b772868af56564b0b2bf	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-8900000000-fb933e4cea868a07ca92	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-f6a8b92ad7802bb82e37	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-7ef302817cbd9a07af4d	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-29d568de75d058e5eb86	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0035-8900000000-16d67043dddfe8c1f733	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-ab1ae225efa93f5b6fa0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-ab1ae225efa93f5b6fa0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-e60b78bd4f6b35d4f2e4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9300000000-6dfadd277e3743957639	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9100000000-c263b1aaaccef83c675b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-9be05898b72b11531a13	2021-09-24	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
Plant		Apium graveolens var. dulce	FooDB	31437929
Plant	Leaf essential oil	Apium graveolens	FooDB	31437929
Plant	Root	Levisticum officinale	FooDB	31437929
Plant		Apium graveolens var. dulce	FooDB	31437929
Plant	Leaves and stalks	Apium graveolens var. dulce	FooDB	31437929
Plant	Seed	Apium graveolens	FooDB	31437929
Plant		Apium graveolens var. rapaceum	FooDB	31437929

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0059834

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003965

KNApSAcK ID

Not Available

Chemspider ID

10404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10864

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for Pentylbenzene (MMDBc0047742)

MOL for #<Metabolite:0x00007fececdf1188>

3D MOL for #<Metabolite:0x00007fececdf1188>

3D SDF for #<Metabolite:0x00007fececdf1188>

3D-SDF for #<Metabolite:0x00007fececdf1188>

PDB for #<Metabolite:0x00007fececdf1188>

3D PDB for #<Metabolite:0x00007fececdf1188>

SMILES for #<Metabolite:0x00007fececdf1188>

INCHI for #<Metabolite:0x00007fececdf1188>

Structure for #<Metabolite:0x00007fececdf1188>

3D Structure for #<Metabolite:0x00007fececdf1188>