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CHEBI:185278 - (2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:185278
ChEBI Name(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H18Cl2N2O8
Net Charge0
Average Mass497.287
Monoisotopic Mass496.04402
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1
InChIKeyIWOJSSFCRQKNKN-IFBJMGMISA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:185278) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
56677ChemSpider
HMDB0041917HMDB
Registry NumbersSources
CAS:32781-79-6ChemIDplus