MiMeDB: Showing metabocard for 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid (MMDBc0033510)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:51:37 UTC

Update Date

2022-08-31 22:36:31 UTC

MiMeDB ID

MMDBc0033510

Metabolite Identification

Common Name

3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid

Description

3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid is found in alcoholic beverages. 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid is present in soy and worcester sauces, yeast extract and wine as the (3S)-diastereoisomers. 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid is formed by Pictet-Spengler condensation of tryptophan with 4-oxobutanoic acid to give predominantly the cis-isomer

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₆N₂O₄

Average Molecular Weight

288.2985

Monoisotopic Molecular Weight

288.11100701

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C15H16N2O4/c18-13(19)6-5-11-14-9(7-12(16-11)15(20)21)8-3-1-2-4-10(8)17-14/h1-4,11-12,16-17H,5-7H2,(H,18,19)(H,20,21)

InChI Key

PPKGNUKJFFAWHY-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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	Unknown

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

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]
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 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid (MMDBc0033510)

MOL for #<Metabolite:0x00007f09201a71a8>

3D MOL for #<Metabolite:0x00007f09201a71a8>

3D SDF for #<Metabolite:0x00007f09201a71a8>

3D-SDF for #<Metabolite:0x00007f09201a71a8>

PDB for #<Metabolite:0x00007f09201a71a8>

3D PDB for #<Metabolite:0x00007f09201a71a8>

SMILES for #<Metabolite:0x00007f09201a71a8>

INCHI for #<Metabolite:0x00007f09201a71a8>

Structure for #<Metabolite:0x00007f09201a71a8>

3D Structure for #<Metabolite:0x00007f09201a71a8>