MiMeDB: Showing metabocard for 12-Hydroxystearic acid (MMDBc0000681)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:36 UTC

Update Date

2024-09-29 09:21:06 UTC

Metabolite ID

MMDBc0000681

Metabolite Identification

Common Name

12-Hydroxystearic acid

Description

12-Hydroxystearic acid, also known as 12-hydroxy-octadecanoate or DL-12-hydroxy stearate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 12-Hydroxystearic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12-Hydroxy-octadecanoic acid	ChEBI
12-Hydroxy-octadecanoate	Generator
12-Hydroxystearate	Generator
DL-12-Hydroxystearic acid	HMDB
DL-12-Hydroxy stearate	HMDB
DL-12-Hydroxystearate	HMDB
12-Hydroxy stearic acid	HMDB
18:0(12-OH)	HMDB
12-DL-Hydroxystearic acid	HMDB
12-Hydroxyoctadecanoic acid	HMDB
12-hydroxystearic acid	SMPDB, ChEBI
12-Hydroxyoctadecanoate	Generator

Molecular Formula

C₁₈H₃₆O₃

Average Mass

300.4766

Monoisotopic Mass

300.266445018

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

InChI Key

ULQISTXYYBZJSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:85208 )
hydroxy fatty acid (CHEBI:85208 )
Other Octadecanoids (LMFA02000130 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
Bacteria	Bacteroidetes	1	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Firmicutes	7	Human ; Human feces; Human stool; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

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 Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0061706

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

7789

PDB ID

Not Available

ChEBI ID

85208

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12-Hydroxystearic acid (MMDBc0000681)

MOL for #<Metabolite:0x00007fdb506c7e00>

3D MOL for #<Metabolite:0x00007fdb506c7e00>

3D SDF for #<Metabolite:0x00007fdb506c7e00>

3D-SDF for #<Metabolite:0x00007fdb506c7e00>

PDB for #<Metabolite:0x00007fdb506c7e00>

3D PDB for #<Metabolite:0x00007fdb506c7e00>

SMILES for #<Metabolite:0x00007fdb506c7e00>

INCHI for #<Metabolite:0x00007fdb506c7e00>

Structure for #<Metabolite:0x00007fdb506c7e00>

3D Structure for #<Metabolite:0x00007fdb506c7e00>