MiMeDB: Showing metabocard for 3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid (MMDBc0048061)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:49:48 UTC

Update Date

2022-09-01 02:14:10 UTC

MiMeDB ID

MMDBc0048061

Metabolite Identification

Common Name

3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₅

Average Molecular Weight

406.563

Monoisotopic Molecular Weight

406.271924324

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChI Key

OEKUSRBIIZNLHZ-DJDNIQJZSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Feces
Gall Bladder
Intestine
Kidney
Liver

Tissue Locations

Gall Bladder
Intestine
Kidney
Liver

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76d394520>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Firmicutes	11	Human Feces	Metabolic reconstruction
Actinobacteria	12	Human Feces; Human	Metabolic reconstruction
Bacteroidetes	2	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB		details
Human Gall Bladder	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Intestine	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Kidney	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Liver	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620	details
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050	details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 3-Dehydrocholic acid; 3oxo-7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid (MMDBc0048061)

MOL for #<Metabolite:0x000055b76dca5c68>

3D MOL for #<Metabolite:0x000055b76dca5c68>

3D SDF for #<Metabolite:0x000055b76dca5c68>

3D-SDF for #<Metabolite:0x000055b76dca5c68>

PDB for #<Metabolite:0x000055b76dca5c68>

3D PDB for #<Metabolite:0x000055b76dca5c68>

SMILES for #<Metabolite:0x000055b76dca5c68>

INCHI for #<Metabolite:0x000055b76dca5c68>

Structure for #<Metabolite:0x000055b76dca5c68>

3D Structure for #<Metabolite:0x000055b76dca5c68>