MiMeDB: Showing metabocard for Aphidicolin (MMDBc0011363)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:15:07 UTC

Update Date

2022-08-12 19:58:53 UTC

Metabolite ID

MMDBc0011363

Metabolite Identification

Common Name

Aphidicolin

Description

aphidicolin belongs to the class of organic compounds known as aphidicolane and stemodane diterpenoids. These are diterpenoids with a structure based on the aphidicolane or the stemodane skeleton. aphidicolin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3alpha,4alpha,5alpha,17alpha)-3,17-Dihydroxy-4-methyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol	ChEBI
Aphidocolin	ChEBI
(3a,4a,5a,17a)-3,17-Dihydroxy-4-methyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol	Generator
(3Α,4α,5α,17α)-3,17-dihydroxy-4-methyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol	Generator
Aphidicolin, (3-S-(3alpha,4beta,4abeta,6aalpha,8alpha,9alpha,11aalpha,11balpha))-isomer	MeSH

Molecular Formula

C₂₀H₃₄O₄

Average Mass

338.4816

Monoisotopic Mass

338.245709576

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1

InChI Key

NOFOAYPPHIUXJR-APNQCZIXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aphidicolane and stemodane diterpenoids. These are diterpenoids with a structure based on the aphidicolane or the stemodane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aphidicolane and stemodane diterpenoids

Alternative Parents

Substituents

Aphidicolane or stemodane diterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

tetracyclic diterpenoid (CHEBI:2766 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

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
Eukaryota/Fungi	Ascomycota	2		Metabolic reconstruction

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00023944

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-11426

BiGG ID

Not Available

Wikipedia Link

Aphidicolin

METLIN ID

Not Available

PubChem Compound

457964

PDB ID

Not Available

ChEBI ID

2766

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Showing metabocard for Aphidicolin (MMDBc0011363)

MOL for #<Metabolite:0x00007f9ad95dcc50>

3D MOL for #<Metabolite:0x00007f9ad95dcc50>

3D SDF for #<Metabolite:0x00007f9ad95dcc50>

3D-SDF for #<Metabolite:0x00007f9ad95dcc50>

PDB for #<Metabolite:0x00007f9ad95dcc50>

3D PDB for #<Metabolite:0x00007f9ad95dcc50>

SMILES for #<Metabolite:0x00007f9ad95dcc50>

INCHI for #<Metabolite:0x00007f9ad95dcc50>

Structure for #<Metabolite:0x00007f9ad95dcc50>

3D Structure for #<Metabolite:0x00007f9ad95dcc50>