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CHEBI:222173 - Lipiarmycin B3

ChEBI IDCHEBI:222173
ChEBI NameLipiarmycin B3
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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](OC/C2=C\C=C\CC(O)/C(C)=C/C(CC)[C@H](O[C@H]3OC(C)(C)[C@H](O)C(O)[C@H]3OC(=O)C(C)C)/C(C)=C/C(C)=C/CC(C(C)O)OC2=O)O[C@@H]1C
InChIInChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-50-44(65-12)40(59)43(29(9)67-50)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)42(30)71-51-45(70-47(62)24(3)4)41(60)46(61)52(10,11)72-51/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28?,29-,30?,33?,34?,40+,41?,42-,43-,44+,45-,46-,50-,51+/m1/s1
InChIKeyJFUVEKVTRJCUMZ-VKRWBSPHSA-N
Species of MetaboliteComponentSourceComments
Actinoplanes (ncbitaxon:1865) - PubMed (3366689)
ChEBI Ontology
Outgoing Relation(s)
Lipiarmycin B3 (CHEBI:222173) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2R,3S,4S,5S,6R)-6-[[(3E,5E,9E,12S,13E,15E)-12-[(2S,3R,5R)-4,5-dihydroxy-6,6-dimethyl-3-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(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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78445719ChemSpider