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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2020-02-26 21:40:52 UTC
HMDB IDHMDB0015055
Secondary Accession Numbers
  • HMDB15055
Metabolite Identification
Common NameSpectinomycin
DescriptionSpectinomycin, also known as antibiotic 2233WP or adspec, 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. Spectinomycin is a drug. Spectinomycin is a very strong basic compound (based on its pKa). In humans, spectinomycin is involved in spectinomycin action pathway. An organic heterotricyclic antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea.
Structure
Data?1582753252
Synonyms
ValueSource
Antibiotic 2233WPChEBI
EspectinomicinaChEBI
SpectinomycineChEBI
SpectinomycinumChEBI
SPCMKegg
AdspecKegg
ProspecKegg
SCMHMDB
Spectinomycin hcl/ sulphateHMDB
KempiHMDB
Salmosan-THMDB
Spectam, ferkelHMDB
Spectinomycin hydrochlorideHMDB
TrobicinHMDB
Anhydrous spectinomycin dihydrochlorideHMDB
Aspen brand OF spectinomycin dihydrochlorideHMDB
Dihydrochloride, pharmacia spectinomycinHMDB
Osborn brand OF spectinomycin dihydrochlorideHMDB
Salmosan THMDB
Sanofi brand OF spectinomycin dihydrochlorideHMDB
Spectinomycin dihydrochloride, anhydrousHMDB
StaniloHMDB
CEVA brand OF spectinomycin dihydrochlorideHMDB
Ferkel spectamHMDB
Interpharm brand OF spectinomycin dihydrochlorideHMDB
Pharmacia brand OF spectinomycinHMDB
Pharmacia spain brand OF spectinomycin dihydrochlorideHMDB
Pharmacia spectinomycin dihydrochlorideHMDB
SpectamHMDB
Spectinomycin pharmacia brandHMDB
Spectinomycin valdar brandHMDB
Valdar brand OF spectinomycinHMDB
ActinospectacinHMDB
Chevita brand OF spectinomycin dihydrochlorideHMDB
Pharmacia brand OF spectinomycin dihydrochlorideHMDB
SalmosanTHMDB
Spectinomycin dihydrochloride, pentahydrateHMDB
Spectinomycin dihydrochloride, pharmaciaHMDB
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
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.
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-6694000000-13d9ae69c7b91dc4a546Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-001i-4325590000-5e7cf84e200533dac2deSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-08fr-0981000000-7b067e918b209eac92b8Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0009000000-b9eac7fc0b26b25322e5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0109000000-579b95f7f98de34557b5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-1905000000-2a7f6f7210597e02ca8bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0005-8900000000-cbcc3a787f8ddb194a17Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00dj-9200000000-8e0fffdf1e10bf82d5f6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-000i-0931000000-72bf96c01e6ac30e14deSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0963000000-2806611756fc50c1eadaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0119000000-84d5f6249bbefcc3a453Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3937000000-6e2414757f458b675748Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-022i-9800000000-bacae73c7a3f1d7de79eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4269000000-ee14622c3d5d24c4c5acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-022i-2923000000-eb253f0e0455436a42dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9800000000-7bbd831b82d2684fe3a4Spectrum
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
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14785
KEGG Compound IDC02078
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSpectinomycin
METLIN IDNot Available
PubChem Compound15541
PDB IDNot Available
ChEBI ID9215
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available