Spectinomycin (CED0002093)

Record Information

Version

1.0

Creation Date

2016-05-25 18:23:38 UTC

Update Date

2026-05-14 16:52:49 UTC

Accession Number

CHEM022202

Identification

Common Name

Spectinomycin

Class

Small Molecule

Description

Spectinomycin is an organic compound with the chemical formula C14H24N2O7 and an average molecular weight of 332.35 g/mol. Spectinomycin belongs to the 1,4-dioxanes, a subclass of dioxanes within the organic compounds. It is categorized under the superclass of organoheterocyclic compounds. This compound is found in or released from six recorded sources. These include pharmaceuticals and veterinary products, specifically antibiotics and antibacterials, as well as healthcare. Other sources include building and construction materials such as tents or canopies, drinking water and water supply, and electrical and electronic equipment including antennas and amplifiers. Recorded routes of exposure for spectinomycin include oral, intramuscular, and inhalation. In terms of biological activity, spectinomycin acts as an inhibitor of the small ribosomal subunit protein uS12 (rpsL), which is its only recorded protein target.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Antibiotic 2233WP	ChEBI
Espectinomicina	ChEBI
Spectinomycine	ChEBI
Spectinomycinum	ChEBI
Adspec	Kegg
Prospec	Kegg
SPCM	HMDB
SCM	HMDB
Spectinomycin hcl/ sulphate	HMDB
Kempi	HMDB
Salmosan-T	HMDB
Spectam, ferkel	HMDB
Spectinomycin hydrochloride	HMDB
Trobicin	HMDB
Anhydrous spectinomycin dihydrochloride	HMDB
Aspen brand OF spectinomycin dihydrochloride	HMDB
Dihydrochloride, pharmacia spectinomycin	HMDB
Osborn brand OF spectinomycin dihydrochloride	HMDB
Salmosan T	HMDB
Sanofi brand OF spectinomycin dihydrochloride	HMDB
Spectinomycin dihydrochloride, anhydrous	HMDB
Stanilo	HMDB
CEVA brand OF spectinomycin dihydrochloride	HMDB
Ferkel spectam	HMDB
Interpharm brand OF spectinomycin dihydrochloride	HMDB
Pharmacia brand OF spectinomycin	HMDB
Pharmacia spain brand OF spectinomycin dihydrochloride	HMDB
Pharmacia spectinomycin dihydrochloride	HMDB
Spectam	HMDB
Spectinomycin pharmacia brand	HMDB
Spectinomycin valdar brand	HMDB
Valdar brand OF spectinomycin	HMDB
Actinospectacin	HMDB
Chevita brand OF spectinomycin dihydrochloride	HMDB
Pharmacia brand OF spectinomycin dihydrochloride	HMDB
SalmosanT	HMDB
Spectinomycin dihydrochloride, pentahydrate	HMDB
Spectinomycin dihydrochloride, pharmacia	HMDB

Chemical Formula

C₁₄H₂₄N₂O₇

Average Molecular Mass

332.350 g/mol

Monoisotopic Mass

332.158 g/mol

CAS Registry Number

1695-77-8

IUPAC Name

(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one

Traditional Name

prospec

SMILES

[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

InChI Identifier

InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

InChI Key

UNFWWIHTNXNPBV-WXKVUWSESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,4-dioxanes

Direct Parent

1,4-dioxanes

Alternative Parents

Substituents

Para-dioxane
Oxane
Cyclic alcohol
1,2-aminoalcohol
Secondary alcohol
Hemiacetal
Ketone
Acetal
Secondary aliphatic amine
Oxacycle
Secondary amine
Polyol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:9215 )
organic heterotricyclic compound (CHEBI:9215 )
secondary amino compound (CHEBI:9215 )
cyclic hemiketal (CHEBI:9215 )
cyclic acetal (CHEBI:9215 )
Actinamines (C02078 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	150 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.44 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-6694000000-13d9ae69c7b91dc4a546	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001i-4325590000-5e7cf84e200533dac2de	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08fr-0981000000-7b067e918b209eac92b8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0009000000-b9eac7fc0b26b25322e5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0109000000-579b95f7f98de34557b5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-1905000000-2a7f6f7210597e02ca8b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0005-8900000000-cbcc3a787f8ddb194a17	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00dj-9200000000-8e0fffdf1e10bf82d5f6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0931000000-72bf96c01e6ac30e14de	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0963000000-2806611756fc50c1eada	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-0119000000-84d5f6249bbefcc3a453	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-3937000000-6e2414757f458b675748	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-022i-9800000000-bacae73c7a3f1d7de79e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-4269000000-ee14622c3d5d24c4c5ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-022i-2923000000-eb253f0e0455436a42df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9800000000-7bbd831b82d2684fe3a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-ed7acfdc691b80062747	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-f848d0d9d61836db6a6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f96-9070000000-a75c61da3f3f53ed5fb7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0019000000-a84f323d2bda39a557f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1091000000-9f8b15e6c7a057bd0ec5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fu-9452000000-928983447daf3821a017	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5244.0	Log mg/kg	[2900:9300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
347	Antibacterials	Healthcare, pharmaceuticals & veterinary products	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available

Pathways

4 pathways

Spectinomycin Action Pathway

Spectinomycin Anti-bacterial Action Pathway

Spectinomycin Drug Metabolism

Spectinomycin Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Asialoglycoprotein receptor 1	P07306	Humans	Predicted (SEA)	3.34752
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	7576.68
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	6735.2
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	4.82665
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	161.459
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	7341.18
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	7475.39
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	24.2111
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	24.2111
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	24.2111
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	24.2111
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	Humans	Predicted (SEA)	1669.48
Click to view 3D structure	Glycine receptor subunit alpha-2	P22771	Rattus norvegicus	Predicted (SEA)	2.33548
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	7490.96
Click to view 3D structure	Alpha-amylase	Q7M328	Sus scrofa domesticus	Predicted (SEA)	21.6421
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	7203.0
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	7129.2
Click to view 3D structure	Adenosine receptor A2b	P29275	Humans	Predicted (SEA)	6554.98
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	7582.67
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	7642.77
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	7540.94
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	46.476
Click to view 3D structure	Adenosine receptor A1	P28190	Bos taurus	Predicted (SEA)	4038.82
Click to view 3D structure	A1 adenosine receptor	Q4VQ11	Sus scrofa	Predicted (SEA)	283.293
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	7507.47