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CHEBI:198338 - Langkolide

ChEBI IDCHEBI:198338
ChEBI NameLangkolide
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FormulaC75H114O27
Net Charge0
Average Mass1447.710
Monoisotopic Mass1446.75475
SMILESCC(=O)O[C@H]1C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H]2O[C@H]2[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[C@H]2CC[C@H](O[C@@H]3CC[C@@H](OC(=O)C(C)C(O)/C(C)=C/c4ccc5c(c4)C(=O)C=CC5=O)[C@H](C)O3)[C@H](C)O2)OC(=O)/C=C/[C@H](C)[C@@H](O)C[C@H](O)/C=C/CC[C@@H](C)[C@@H](O)[C@H](O)[C@@]2(O)O[C@@H](C1)C[C@@H](O)[C@@H]2O
InChIInChI=1S/C75H114O27/c1-35-17-24-62(85)100-69(42(8)70-71(101-70)58(83)32-50(79)29-49(78)30-51(97-46(12)76)33-52-34-59(84)72(90)75(93,102-52)73(91)66(87)36(2)15-13-14-16-48(77)31-57(35)82)40(6)68(89)39(5)67(88)38(4)43(9)94-63-25-22-60(44(10)95-63)98-64-26-23-61(45(11)96-64)99-74(92)41(7)65(86)37(3)27-47-18-19-53-54(28-47)56(81)21-20-55(53)80/h14,16-21,24,27-28,35-36,38-45,48-52,57-61,63-73,77-79,82-84,86-91,93H,13,15,22-23,25-26,29-34H2,1-12H3/b16-14+,24-17+,37-27+/t35-,36+,38-,39+,40-,41?,42-,43+,44-,45-,48+,49-,50-,51-,52-,57-,58+,59+,60-,61+,63+,64+,65?,66+,67-,68-,69+,70-,71-,72-,73-,75-/m0/s1
InChIKeyOKYZPPPUAQTHME-ICFZGTQFSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies Acta 3062 (ncbitaxon:1196352) - PubMed (22642587)
ChEBI Ontology
Outgoing Relation(s)
Langkolide (CHEBI:198338) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2S,3R,6R)-6-[(2S,3S,6R)-6-[(2R,3R,4R,5R,6S,7S)-7-[(1R,3S,5S,7S,9R,10S,12S,13S,14R,17E,19S,20S,22S,23E,27R,28R,29S,30S,31S,32R)-3-acetyloxy-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriaconta-17,23-dien-14-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] (E)-5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate
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