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spectinomycin hydrochloride hydrate

PropertiesImage
MNX_IDMNXM161255 Image of MNXM161255
referencechebi:9217
formulaC14H36Cl2N2O12
global charge0
mol weight495.35
InChIKeyDCHJOVNPPSBWHK-UXXUFHFZSA-N
InChIInChI=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
SMILESCN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM161255
SMILES (mnx)[CH3:1][C@@H:5]1[CH2:4][C:6](=[O:17])[C@@:14]2([OH:20])[C@@H:13]([O:21]1)[O:22][C@@H:12]1[C@@H:10]([OH:19])[C@H:7]([NH:15][CH3:2])[C@H:9]([OH:18])[C@H:8]([NH:16][CH3:3])[C@H:11]1[O:23]2.[ClH:24].[ClH:25].[OH2:26].[OH2:27].[OH2:28].[OH2:29].[OH2:30]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:9217
chebi:9217
DCHJOVNPPSBWHK-UXXUFHFZSA-N 		spectinomycin hydrochloride hydrate
(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)
Spectinomycin dihydrochloride pentahydrate
Spectinomycin hydrochloride
Trobicin
U 18,400AE
U-18,409AE

kegg.drug:D00869
keggD:D00869
DCHJOVNPPSBWHK-UXXUFHFZSA-N 		Spectinomycin hydrochloride (USP)
Spectinomycin hydrochloride hydrate (JP18)
Trobicin (TN)

keggD:M_D00869 		secondary/obsolete/fantasy identifier