MiMeDB: Showing metabocard for Aculeacin A (MMDBc0021125)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 11:15:18 UTC

Update Date

2022-08-12 20:01:39 UTC

Metabolite ID

MMDBc0021125

Metabolite Identification

Common Name

Aculeacin A

Description

N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]hexadecanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]hexadecanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,]heptacosa-4,7,16,22-tetraen-18-yl]hexadecanimidate	Generator

Molecular Formula

C₅₀H₈₁N₇O₁₆

Average Mass

1036.231

Monoisotopic Mass

1035.573979556

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/t27-,28-,29-,32+,33-,34+,35-,37-,38+,39-,40-,41-,42-,43+,46+/m1/s1

InChI Key

YKPHLXGEPNYRPY-ZSOOBDFRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	Human sputum; Human feces; Human	Metabolic reconstruction; Microbial culture

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

Not Available

Chemspider ID

78443142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Showing metabocard for Aculeacin A (MMDBc0021125)

MOL for #<Metabolite:0x00007f8b1e3c2bb0>

3D MOL for #<Metabolite:0x00007f8b1e3c2bb0>

3D SDF for #<Metabolite:0x00007f8b1e3c2bb0>

3D-SDF for #<Metabolite:0x00007f8b1e3c2bb0>

PDB for #<Metabolite:0x00007f8b1e3c2bb0>

3D PDB for #<Metabolite:0x00007f8b1e3c2bb0>

SMILES for #<Metabolite:0x00007f8b1e3c2bb0>

INCHI for #<Metabolite:0x00007f8b1e3c2bb0>

Structure for #<Metabolite:0x00007f8b1e3c2bb0>

3D Structure for #<Metabolite:0x00007f8b1e3c2bb0>