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CHEBI:223382 - Cationomycin

ChEBI IDCHEBI:223382
ChEBI NameCationomycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H70O15
Net Charge0
Average Mass851.040
Monoisotopic Mass850.47147
SMILESCC[C@@H](O)[C@]1(C)C[C@H](C)[C@@H]([C@H]2C[C@H](C)[C@H]([C@@]3(C)O[C@@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC(=O)c6c(C)cc(OC)cc6O)[C@@](C)(O)C(=O)O)O5)O4)C[C@@H]3OC)O2)O1
InChIInChI=1S/C45H70O15/c1-13-31(48)42(8)20-24(4)35(58-42)30-17-23(3)37(55-30)44(10)33(54-12)19-32(57-44)41(7)14-15-45(60-41)21-29(47)25(5)36(59-45)26(6)38(43(9,52)40(50)51)56-39(49)34-22(2)16-27(53-11)18-28(34)46/h16,18,23-26,29-33,35-38,46-48,52H,13-15,17,19-21H2,1-12H3,(H,50,51)/t23-,24-,25+,26+,29-,30+,31+,32+,33-,35-,36-,37+,38+,41-,42-,43+,44-,45+/m0/s1
InChIKeyTZXAYLJEVNVSIA-XFOYJMOZSA-N
Species of MetaboliteComponentSourceComments
Actinomadura (ncbitaxon:1988) - PubMed (7319913)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Cationomycin (CHEBI:223382) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name 
(2R,3R,4R)-2-hydroxy-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,4S,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-4-methoxy-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-methylpentanoic acid
Manual XrefsDatabases
8661128ChemSpider