MiMeDB: Showing metabocard for Theaspirane b (MMDBc0047755)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:41:08 UTC

Update Date

2025-01-16 04:31:07 UTC

Metabolite ID

MMDBc0047755

Metabolite Identification

Common Name

Theaspirane b

Description

Theaspirane is found in alcoholic beverages. Theaspirane is a constituent of raspberry, yellow passion fruit, tea, wine grape, white wine, quince, cherimoya and black chokeberry. Theaspirane is a flavouring ingredient.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Oxaspiro-2,6,10,10-tetramethyl[4.5]dec-6-ene	ChEBI
1-Oxaspiro-[4,5]-2,6,10,10-tetramethyl-6-decene	ChEBI
FEMA 3774	ChEBI

Molecular Formula

C₁₃H₂₂O

Average Mass

194.3132

Monoisotopic Mass

194.1670653

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3

InChI Key

GYUZHTWCNKINPY-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	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
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Blood	Detected but not Quantified									HMDB

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

Not Available

PDB ID

Not Available

ChEBI ID

89598

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 ]
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 Theaspirane b (MMDBc0047755)

MOL for #<Metabolite:0x00007fca3000e7c0>

3D MOL for #<Metabolite:0x00007fca3000e7c0>

3D SDF for #<Metabolite:0x00007fca3000e7c0>

3D-SDF for #<Metabolite:0x00007fca3000e7c0>

PDB for #<Metabolite:0x00007fca3000e7c0>

3D PDB for #<Metabolite:0x00007fca3000e7c0>

SMILES for #<Metabolite:0x00007fca3000e7c0>

INCHI for #<Metabolite:0x00007fca3000e7c0>

Structure for #<Metabolite:0x00007fca3000e7c0>

3D Structure for #<Metabolite:0x00007fca3000e7c0>