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CHEBI:216447 - Isotetrahydrofuran-3-epi-cochlioquinone A

ChEBI IDCHEBI:216447
ChEBI NameIsotetrahydrofuran-3-epi-cochlioquinone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O8
Net Charge0
Average Mass546.701
Monoisotopic Mass546.31927
SMILESCC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C[C@@]2(O)CO[C@@H]3C2=C(O[C@]2(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@@H]32)C1=O
InChIInChI=1S/C31H46O8/c1-9-16(2)24(37-18(4)32)17(3)19-14-31(35)15-36-26-22(31)25(23(19)33)39-30(8)13-11-21-29(7,27(26)30)12-10-20(38-21)28(5,6)34/h14,16-17,20-21,24,26-27,34-35H,9-13,15H2,1-8H3/t16-,17+,20-,21-,24-,26-,27-,29+,30-,31-/m1/s1
InChIKeyKOMDCICQYVDNPI-FAHMXPTFSA-N
Species of MetaboliteComponentSourceComments
Bipolaris zeicola (ncbitaxon:5017) - PubMed (33191735)
ChEBI Ontology
Outgoing Relation(s)
Isotetrahydrofuran-3-epi-cochlioquinone A (CHEBI:216447) is a oxanes (CHEBI:46942)
IUPAC Name 
[(2S,3R,4R)-2-[(1S,2S,3R,6R,8R,11R,17S)-17-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethyl-14-oxo-7,12,19-trioxapentacyclo[11.6.1.02,11.03,8.017,20]icosa-13(20),15-dien-15-yl]-4-methylhexan-3-yl] acetate