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CHEBI:210816 - JBIR-129

ChEBI IDCHEBI:210816
ChEBI NameJBIR-129
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SubmitterMetaboLights
DownloadsMolfile
FormulaC77H132O31
Net Charge0
Average Mass1553.872
Monoisotopic Mass1552.87526
SMILESCCC(O[C@H]1CC[C@H](O[C@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)O1)C(C)C(O)C(C)C(O)C(C)C1CC=CC=CC(O)CC(O)C(C)C(O)CC(O)C(C)C2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)CC=CC=CC(=O)O1)O2
InChIInChI=1S/C77H132O31/c1-13-56(103-63-29-27-58(43(9)98-63)104-62-28-26-50(81)42(8)97-62)39(5)65(88)41(7)66(89)40(6)57-22-18-14-16-21-48(79)31-51(82)37(3)52(83)32-53(84)38(4)59-33-55(86)74(95)77(96,108-59)35-60(36(2)24-25-49(80)30-47(78)20-17-15-19-23-61(87)102-57)105-76-73(107-75-71(94)70(93)68(91)45(11)100-75)72(69(92)46(12)101-76)106-64-34-54(85)67(90)44(10)99-64/h14-19,21,23,36-60,62-76,78-86,88-96H,13,20,22,24-35H2,1-12H3/t36?,37?,38?,39?,40?,41?,42-,43-,44-,45-,46-,47?,48?,49?,50+,51?,52?,53?,54-,55?,56?,57?,58+,59?,60?,62+,63+,64+,65?,66?,67-,68-,69-,70+,71-,72+,73-,74?,75+,76+,77?/m1/s1
InChIKeyDWQPOHQPNVTGDF-VWGCIBNVSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (23039861)
ChEBI Ontology
Outgoing Relation(s)
JBIR-129 (CHEBI:210816) is a macrolide (CHEBI:25106)
IUPAC Name 
17-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,7,9,23,25,27,29,33,34-nonahydroxy-4,26,30-trimethyl-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,13,19,21-tetraen-15-one