MiMeDB: Showing metabocard for Tricycloalternarene 1b (MMDBc0016094)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:48:35 UTC

Update Date

2022-08-31 06:40:29 UTC

MiMeDB ID

MMDBc0016094

Metabolite Identification

Common Name

Tricycloalternarene 1b

Description

11-hydroxy-6-(7-hydroxy-6-methylheptan-2-yl)-3-methyl-2-oxatricyclo[7.4.0.0³,⁷]trideca-1(9),5-dien-10-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 11-hydroxy-6-(7-hydroxy-6-methylheptan-2-yl)-3-methyl-2-oxatricyclo[7.4.0.0³,⁷]trideca-1(9),5-dien-10-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.483

Monoisotopic Molecular Weight

348.23005951

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C21H32O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h9,13-14,17-18,22-23H,4-8,10-12H2,1-3H3

InChI Key

OWOXNHSVILPOPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Fatty alcohol
Cyclohexenone
Fatty acyl
Vinylogous ester
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101936007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Tricycloalternarene 1b (MMDBc0016094)

MOL for #<Metabolite:0x000055b76a825a38>

3D MOL for #<Metabolite:0x000055b76a825a38>

3D SDF for #<Metabolite:0x000055b76a825a38>

3D-SDF for #<Metabolite:0x000055b76a825a38>

PDB for #<Metabolite:0x000055b76a825a38>

3D PDB for #<Metabolite:0x000055b76a825a38>

SMILES for #<Metabolite:0x000055b76a825a38>

INCHI for #<Metabolite:0x000055b76a825a38>

Structure for #<Metabolite:0x000055b76a825a38>

3D Structure for #<Metabolite:0x000055b76a825a38>