Mrv0541 02121412102D          

 24 26  0  0  0  0            999 V2000
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M  END
> <ID>
CHEBI:9215

> <NAME>
spectinomycin

> <DEFINITION>
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.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45551

> <SYNONYM>
Antibiotic 2233wp

> <IUPAC_NAME>
(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

> <INN>
spectinomycinum; spectinomycine; spectinomycin; espectinomicina

> <FORMULA>
C14H24N2O7

> <MASS>
332.34960

> <MONOISOTOPIC_MASS>
332.15835

> <CHARGE>
0

> <SMILES>
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

> <INCHI>
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

> <INCHIKEY>
UNFWWIHTNXNPBV-WXKVUWSESA-N

> <CAS_REGISTRY_NUMBER>
1695-77-8

> <REAXYS_REGISTRY_NUMBER>
2171701

> <CHEMIDPLUS>
1695-77-8

> <DRUGBANK_ACCESSION>
DB00919

> <KEGG_COMPOUND_ACCESSION>
C02078

> <KEGG_DRUG_ACCESSION>
D08526

> <LINCS_ACCESSION>
LSM-5298

> <PDBECHEM_ACCESSION>
SCM

> <WIKIPEDIA_ACCESSION>
Spectinomycin

> <PUBMED_CITATION>
23183436; 23847609; 24020122; 24402501; 24503209; 30033166; 32116136

$$$$