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CHEBI:215947 - Lipiarmycin A3

ChEBI IDCHEBI:215947
ChEBI NameLipiarmycin A3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC52H74Cl2O18
Net Charge0
Average Mass1058.052
Monoisotopic Mass1056.42522
SMILESCCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CC[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
InChIInChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChIKeyZVGNESXIJDCBKN-WUIGKKEISA-N
Species of MetaboliteComponentSourceComments
Actinoplanesspecies (ncbitaxon:1871) - DOI (10.1039/p19870001353)
ChEBI Ontology
Outgoing Relation(s)
Lipiarmycin A3 (CHEBI:215947) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2R,3S,4S,5S,6R)-6-[[(8S,11S,12R,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
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78433570ChemSpider