EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:217842 - Sabetaafrin A

ChEBI IDCHEBI:217842
ChEBI NameSabetaafrin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H32O7
Net Charge0
Average Mass468.546
Monoisotopic Mass468.21480
SMILESCCC(C)/C=C(C)/C=C/C(O)=C/C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(CC(C)O)OC=C3[C@@H]12
InChIInChI=1S/C27H32O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,24-25,28-29H,6,10H2,1-5H3/b8-7+,16-9+,19-13-/t15?,17?,24-,25+,27+/m1/s1
InChIKeyFRERSNXTZNXIGN-OGDDRNBVSA-N
Species of MetaboliteComponentSourceComments
Creosphaeria sassafras (ncbitaxon:110550) - DOI (10.1016/j.tet.2004.12.031)
ChEBI Ontology
Outgoing Relation(s)
Sabetaafrin A (CHEBI:217842) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(6aR,9S,9aR)-9-[(2Z,4E,6E)-3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl]-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione
Manual XrefsDatabases
9926422ChemSpider