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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:32 UTC

Update Date

2022-11-23 22:00:57 UTC

HMDB ID

HMDB0249833

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cethromycin

Description

Cethromycin, also known as ABT 773, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review a significant number of articles have been published on Cethromycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cethromycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cethromycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL SDF PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
ABT 773	HMDB
ABT-773	HMDB

Chemical Formula

C₄₂H₅₉N₃O₁₀

Average Molecular Weight

765.945

Monoisotopic Molecular Weight

765.420045112

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)

InChI Key

PENDGIOBPJLVBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Quinoline
Benzenoid
1,3-dicarbonyl compound
Pyridine
Oxazolidinone
Oxane
Heteroaromatic compound
Carbamic acid ester
Oxazolidine
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carbonic acid derivative
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Not Available

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	305.666	30932474
DeepCCS	[M+Na]+	280.193	30932474
AllCCS	[M+H]+	271.9	32859911
AllCCS	[M+H-H2O]+	271.3	32859911
AllCCS	[M+NH4]+	272.4	32859911
AllCCS	[M+Na]+	272.5	32859911
AllCCS	[M-H]-	251.6	32859911
AllCCS	[M+Na-2H]-	257.0	32859911
AllCCS	[M+HCOO]-	263.0	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3668974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cethromycin

METLIN ID

Not Available

PubChem Compound

4470571

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cethromycin (HMDB0249833)

MOL for HMDB0249833 (Cethromycin)

3D MOL for HMDB0249833 (Cethromycin)

3D SDF for HMDB0249833 (Cethromycin)

3D-SDF for HMDB0249833 (Cethromycin)

PDB for HMDB0249833 (Cethromycin)

3D PDB for HMDB0249833 (Cethromycin)

SMILES for HMDB0249833 (Cethromycin)

INCHI for HMDB0249833 (Cethromycin)

Structure for HMDB0249833 (Cethromycin)

3D Structure for HMDB0249833 (Cethromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices