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CHEBI:222166 - Lipiarmycin B4

ChEBI IDCHEBI:222166
ChEBI NameLipiarmycin B4
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SubmitterMetaboLights
DownloadsMolfile
FormulaC51H72Cl2O18
Net Charge0
Average Mass1044.025
Monoisotopic Mass1042.40957
SMILESCCC1/C=C(\C)C(O)C/C=C/C=C(\CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(C)c(Cl)c(O)c(Cl)c3O)[C@H](O)[C@@H]2OC)C(=O)OC(C(C)O)C/C=C(C)/C=C(\C)[C@H]1O[C@H]1OC(C)(C)[C@H](O)C(O)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C51H72Cl2O18/c1-13-30-21-25(5)32(55)17-15-14-16-31(22-65-49-43(64-12)39(58)42(29(9)66-49)68-48(63)34-27(7)35(52)38(57)36(53)37(34)56)47(62)67-33(28(8)54)19-18-24(4)20-26(6)41(30)70-50-44(69-46(61)23(2)3)40(59)45(60)51(10,11)71-50/h14-16,18,20-21,23,28-30,32-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3/b15-14+,24-18+,25-21+,26-20+,31-16+/t28?,29-,30?,32?,33?,39+,40?,41-,42-,43+,44-,45-,49-,50+/m1/s1
InChIKeyKMJBEFSQYOVASP-QCJIBUGXSA-N
Species of MetaboliteComponentSourceComments
Actinoplanes (ncbitaxon:1865) - PubMed (3366689)
ChEBI Ontology
Outgoing Relation(s)
Lipiarmycin B4 (CHEBI:222166) 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-2,4-dihydroxy-6-methylbenzoate
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78445718ChemSpider