ContaminantDB: Spectinomycin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:23:38 UTC

Update Date

2016-11-09 01:17:26 UTC

Accession Number

CHEM022202

Identification

Common Name

Spectinomycin

Class

Small Molecule

Description

A pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6694000000-13d9ae69c7b91dc4a546	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4325590000-5e7cf84e200533dac2de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Spectinomycin,3TMS,#8" TMS) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-08fr-0981000000-7b067e918b209eac92b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0009000000-b9eac7fc0b26b25322e5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0109000000-579b95f7f98de34557b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-1905000000-2a7f6f7210597e02ca8b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0005-8900000000-cbcc3a787f8ddb194a17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dj-9200000000-8e0fffdf1e10bf82d5f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-000i-0931000000-72bf96c01e6ac30e14de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000i-0963000000-2806611756fc50c1eada	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0119000000-84d5f6249bbefcc3a453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3937000000-6e2414757f458b675748	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-022i-9800000000-bacae73c7a3f1d7de79e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-4269000000-ee14622c3d5d24c4c5ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-022i-2923000000-eb253f0e0455436a42df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9800000000-7bbd831b82d2684fe3a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-ed7acfdc691b80062747	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-f848d0d9d61836db6a6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9070000000-a75c61da3f3f53ed5fb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0019000000-a84f323d2bda39a557f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1091000000-9f8b15e6c7a057bd0ec5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9452000000-928983447daf3821a017	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum