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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2019-01-11 19:34:54 UTC
HMDB IDHMDB0015055
Secondary Accession Numbers
  • HMDB15055
Metabolite Identification
Common NameSpectinomycin
DescriptionSpectinomycin is only found in individuals that have used or taken this drug. It is an antibiotic produced by Streptomyces spectabilis. It is active against gram-negative bacteria and used for the treatment of gonorrhea. Spectinomycin is an inhibitor of protein synthesis in the bacterial cell; the site of action is the 30S ribosomal subunit. It is bactericidal in its action.
Structure
Data?1547235294
Synonyms
ValueSource
Antibiotic 2233WPChEBI
EspectinomicinaChEBI
SpectinomycineChEBI
SpectinomycinumChEBI
SCMHMDB
Spectinomycin hcl/ sulphateHMDB
AdspecMeSH
KempiMeSH
Salmosan-TMeSH
Spectam, ferkelMeSH
Spectinomycin hydrochlorideMeSH
TrobicinMeSH
Anhydrous spectinomycin dihydrochlorideMeSH
Aspen brand OF spectinomycin dihydrochlorideMeSH
Dihydrochloride, pharmacia spectinomycinMeSH
Osborn brand OF spectinomycin dihydrochlorideMeSH
Salmosan TMeSH
Sanofi brand OF spectinomycin dihydrochlorideMeSH
Spectinomycin dihydrochloride, anhydrousMeSH
StaniloMeSH
CEVA brand OF spectinomycin dihydrochlorideMeSH
Ferkel spectamMeSH
Interpharm brand OF spectinomycin dihydrochlorideMeSH
Pharmacia brand OF spectinomycinMeSH
Pharmacia spain brand OF spectinomycin dihydrochlorideMeSH
Pharmacia spectinomycin dihydrochlorideMeSH
ProspecMeSH
SpectamMeSH
Spectinomycin pharmacia brandMeSH
Spectinomycin valdar brandMeSH
Valdar brand OF spectinomycinMeSH
ActinospectacinMeSH
Chevita brand OF spectinomycin dihydrochlorideMeSH
Pharmacia brand OF spectinomycin dihydrochlorideMeSH
SalmosanTMeSH
Spectinomycin dihydrochloride, pentahydrateMeSH
Spectinomycin dihydrochloride, pharmaciaMeSH
Chemical FormulaC14H24N2O7
Average Molecular Weight332.3496
Monoisotopic Molecular Weight332.158351132
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 Nameprospec
CAS Registry Number1695-77-8
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 KeyUNFWWIHTNXNPBV-WXKVUWSESA-N
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,4-dioxanes
Direct Parent1,4-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 FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility150 g/LNot Available
LogP-2.3Not Available
Predicted Properties
PropertyValueSource
Water Solubility150 g/LALOGPS
logP-1.4ALOGPS
logP-2.4ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)8.58ChemAxon
pKa (Strongest Basic)9.4ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area129.51 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.44 m³·mol⁻¹ChemAxon
Polarizability33.39 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-6694000000-13d9ae69c7b91dc4a546View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-001i-4325590000-5e7cf84e200533dac2deView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-08fr-0981000000-7b067e918b209eac92b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0009000000-b9eac7fc0b26b25322e5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0109000000-579b95f7f98de34557b5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-1905000000-2a7f6f7210597e02ca8bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0005-8900000000-cbcc3a787f8ddb194a17View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00dj-9200000000-8e0fffdf1e10bf82d5f6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-000i-0931000000-72bf96c01e6ac30e14deView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0963000000-2806611756fc50c1eadaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0119000000-84d5f6249bbefcc3a453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3937000000-6e2414757f458b675748View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-022i-9800000000-bacae73c7a3f1d7de79eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4269000000-ee14622c3d5d24c4c5acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-022i-2923000000-eb253f0e0455436a42dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9800000000-7bbd831b82d2684fe3a4View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB00919 details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB00919 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00919
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14785
KEGG Compound IDC02078
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSpectinomycin
METLIN IDNot Available
PubChem Compound15541
PDB IDSCM
ChEBI ID9215
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available