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CHEBI:226760 - Bacillusin A

ChEBI IDCHEBI:226760
ChEBI NameBacillusin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H92O18
Net Charge0
Average Mass1197.466
Monoisotopic Mass1196.62837
SMILESCOc1cc(O)cc2c1C(=O)OC(CC(C)O)CC(O)CC=CC(O)CC(O)CC(O)CC(C)=CC=CC=CC=CC=Cc1cc(O)cc(OC)c1C(=O)OC(CC(C)O)CC(O)CC=CC(O)CC(O)CC(O)CC(C)=CC=CC=CC=CC=C2
InChIInChI=1S/C68H92O18/c1-45-23-17-13-9-7-11-15-19-25-49-35-57(77)43-63(83-5)65(49)67(81)86-62(34-48(4)70)42-54(74)30-22-28-52(72)38-60(80)40-56(76)32-46(2)24-18-14-10-8-12-16-20-26-50-36-58(78)44-64(84-6)66(50)68(82)85-61(33-47(3)69)41-53(73)29-21-27-51(71)37-59(79)39-55(75)31-45/h7-28,35-36,43-44,47-48,51-56,59-62,69-80H,29-34,37-42H2,1-6H3
InChIKeyNPLSGIXDWVETBM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (25756620)
ChEBI Ontology
Outgoing Relation(s)
Bacillusin A (CHEBI:226760) is a methoxybenzenes (CHEBI:51683)
IUPAC Name 
6,10,12,14,28,36,40,42,44,58-decahydroxy-4,34-bis(2-hydroxypropyl)-30,60-dimethoxy-16,46-dimethyl-3,33-dioxatricyclo[54.4.0.026,31]hexaconta-1(56),8,16,18,20,22,24,26(31),27,29,38,46,48,50,52,54,57,59-octadecaene-2,32-dione