CHEBI:9217 - spectinomycin hydrochloride hydrate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name spectinomycin hydrochloride hydrate
ChEBI ID CHEBI:9217
Definition A hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C14H36Cl2N2O12
Net Charge 0
Average Mass 495.34800
Monoisotopic Mass 494.16453
InChI InChI=1S/C14H24N2O7.2ClH.5H2O/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;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1
InChIKey DCHJOVNPPSBWHK-UXXUFHFZSA-N
SMILES O.O.O.O.O.Cl.Cl.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
Roles Classification
Biological Role(s): antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antibacterial drug
A drug used to treat or prevent bacterial infections.
Application(s): antibacterial drug
A drug used to treat or prevent bacterial infections.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing spectinomycin hydrochloride hydrate (CHEBI:9217) has part spectinomycin(2+) (CHEBI:77315)
spectinomycin hydrochloride hydrate (CHEBI:9217) has role antibacterial drug (CHEBI:36047)
spectinomycin hydrochloride hydrate (CHEBI:9217) has role antimicrobial agent (CHEBI:33281)
spectinomycin hydrochloride hydrate (CHEBI:9217) is a hydrate (CHEBI:35505)
spectinomycin hydrochloride hydrate (CHEBI:9217) is a hydrochloride (CHEBI:36807)
IUPAC Names
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride pentahydrate
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride—water (1/5)
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride—water (1/5)
Synonyms Sources
Spectinomycin dihydrochloride pentahydrate ChemIDplus
Spectinomycin hydrochloride KEGG DRUG
U 18,400AE ChemIDplus
U-18,409AE ChemIDplus
Brand Name Source
Trobicin KEGG DRUG
Manual Xrefs Databases
CN101829082 Patent
D00869 KEGG DRUG
Spectinomycin Wikipedia
View more database links
Registry Number Type Source
22189-32-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
139968 PubMed citation Europe PMC
140849 PubMed citation Europe PMC
144543 PubMed citation Europe PMC
158782 PubMed citation Europe PMC
20468746 PubMed citation Europe PMC
20469188 PubMed citation Europe PMC
4266505 PubMed citation Europe PMC
4272505 PubMed citation Europe PMC
4272857 PubMed citation Europe PMC
4279806 PubMed citation Europe PMC
Last Modified
12 February 2014