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CHEBI:216431 - 12,19-didehydroxyarthripenoid A

ChEBI IDCHEBI:216431
ChEBI Name12,19-didehydroxyarthripenoid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H45NO6S
Net Charge0
Average Mass559.769
Monoisotopic Mass559.29676
SMILESCC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)c1c(O)c2c(c3ncsc13)C[C@@H]1[C@@]3(C)CC[C@H](C(C)(C)O)O[C@@H]3CC[C@@]1(C)O2
InChIInChI=1S/C31H45NO6S/c1-9-16(2)26(36-18(4)33)17(3)23-25(34)27-19(24-28(23)39-15-32-24)14-20-30(7)12-10-21(29(5,6)35)37-22(30)11-13-31(20,8)38-27/h15-17,20-22,26,34-35H,9-14H2,1-8H3/t16-,17+,20-,21-,22-,26-,30-,31-/m1/s1
InChIKeyUZSNBTSTIXHHBA-KMSCGOADSA-N
Species of MetaboliteComponentSourceComments
Bipolaris zeicola (ncbitaxon:5017) - PubMed (33191735)
ChEBI Ontology
Outgoing Relation(s)
12,19-didehydroxyarthripenoid A (CHEBI:216431) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2S,3R,4R)-2-[(1R,13R,16R,18R,21R)-10-hydroxy-18-(2-hydroxypropan-2-yl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3,5,8,10-tetraen-9-yl]-4-methylhexan-3-yl] acetate