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CHEBI:172795 - Descladinose roxithromycin

ChEBI IDCHEBI:172795
ChEBI NameDescladinose roxithromycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H62N2O12
Net Charge0
Average Mass678.861
Monoisotopic Mass678.43028
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23?,24-,26+,27?,28-,29-,31+,32-,33-/m1/s1
InChIKeyBNZRPTCUAOMSSH-LKPWEDHSSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Descladinose roxithromycin (CHEBI:172795) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
Manual XrefsDatabases
HMDB0060814HMDB
35031794ChemSpider