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CHEBI:226056 - Rhizoxin S1

ChEBI IDCHEBI:226056
ChEBI NameRhizoxin S1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H47NO9
Net Charge0
Average Mass613.748
Monoisotopic Mass613.32508
SMILESCC(/C=C/C=C(\C)[C@H](O)[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H](O)C[C@H](CC(=O)O)C/C=C/C(=O)O1)=C\c1coc(C)n1
InChIInChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7+,12-8+,14-13+,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1
InChIKeyPXJPQCKYDGVLKQ-RSIKLJMGSA-N
Species of MetaboliteComponentSourceComments
Mycetohabitans rhizoxinica (ncbitaxon:412963) - PubMed (16939276)
ChEBI Ontology
Outgoing Relation(s)
Rhizoxin S1 (CHEBI:226056) is a terpene lactone (CHEBI:37668)
IUPAC Name 
2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid
Manual XrefsDatabases
78438330ChemSpider