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CHEBI:227790 - Antrolactone B

Default Structure
ChEBI IDCHEBI:227790
ChEBI NameAntrolactone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42O7
Net Charge0
Average Mass526.670
Monoisotopic Mass526.29305
SMILESCC1=C(C)[C@@]2(C[C@](C)(O)[C@H]3C[C@H](O)[C@@]4(C)C5=CC[C@H]6C(C)(C)[C@@H](O)C(=O)C[C@]6(C)C5=C[C@@H](O2)[C@]34C)OC1=O
InChIInChI=1S/C31H42O7/c1-15-16(2)31(38-25(15)35)14-28(6,36)21-12-22(33)29(7)17-9-10-20-26(3,4)24(34)19(32)13-27(20,5)18(17)11-23(37-31)30(21,29)8/h9,11,20-24,33-34,36H,10,12-14H2,1-8H3/t20-,21+,22-,23+,24-,27+,28-,29+,30-,31+/m0/s1
InChIKeyBVEGUQASCBYJEZ-AEXRDEPISA-N
Species of MetaboliteComponentSourceComments
Antrodia heteromorpha (ncbitaxon:157704) - PubMed (27266877)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
Antrolactone B (CHEBI:227790) is a withanolide (CHEBI:74716)
IUPAC Name 
(1S,5R,7R,10S,13R,15R,17S,18S,20S,21R)-7,17,20-trihydroxy-1,3',4',6,6,10,17,21-octamethylspiro[14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosa-2,11-diene-15,5'-uran]-2',8-dione
Manual XrefsDatabases
76777479ChemSpider