MiMeDB: Showing metabocard for 5alpha-Pregnan-3beta,20alpha-diol disulfate (MMDBc0000706)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:53:10 UTC

Update Date

2022-08-31 06:11:24 UTC

Metabolite ID

MMDBc0000706

Metabolite Identification

Common Name

5alpha-Pregnan-3beta,20alpha-diol disulfate

Description

5alpha-Pregnan-3beta,20alpha-diol disulfate, also known as 5α-pregnan-3β,20α-ylene sulfate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. 5alpha-Pregnan-3beta,20alpha-diol disulfate is an extremely strong acidic compound (based on its pKa). 5alpha-Pregnan-3beta,20alpha-diol disulfate can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₂₁H₃₆O₈S₂

Average Mass

480.63

Monoisotopic Mass

480.185160467

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

LSQGWMYMIHQKSA-ZVPCKFNKSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Placenta

Tissue Locations

Placenta

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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
Bacteria	Firmicutes	2		Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620

External Links

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for 5alpha-Pregnan-3beta,20alpha-diol disulfate (MMDBc0000706)

MOL for #<Metabolite:0x00007f1240aafb50>

3D MOL for #<Metabolite:0x00007f1240aafb50>

3D SDF for #<Metabolite:0x00007f1240aafb50>

3D-SDF for #<Metabolite:0x00007f1240aafb50>

PDB for #<Metabolite:0x00007f1240aafb50>

3D PDB for #<Metabolite:0x00007f1240aafb50>

SMILES for #<Metabolite:0x00007f1240aafb50>

INCHI for #<Metabolite:0x00007f1240aafb50>

Structure for #<Metabolite:0x00007f1240aafb50>

3D Structure for #<Metabolite:0x00007f1240aafb50>