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CHEBI:220999 - Sorbicillamine E

ChEBI IDCHEBI:220999
ChEBI NameSorbicillamine E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H49NO12
Net Charge0
Average Mass759.849
Monoisotopic Mass759.32548
SMILESCC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@@H]1[C@@H](C(=O)C1=C(O)[C@]3(C)[C@@H]4/C(=C(/O)C=CC=CC)C(O)=C(C)C(=O)[C@]4(C)O[C@]3(O)[C@](C)(O)C1=N)[C@@H]2C=CC
InChIInChI=1S/C42H49NO12/c1-10-13-15-18-22(44)25-28-24(21(17-12-3)37(5,34(25)49)36(51)39(28,7)52)30(47)27-32(43)41(9,53)42(54)38(6,35(27)50)31-26(23(45)19-16-14-11-2)29(46)20(4)33(48)40(31,8)55-42/h10-19,21,24,28,31,43-46,50,52-54H,1-9H3/b13-10?,14-11?,17-12?,18-15?,19-16?,25-22?,26-23+,43-32?/t21-,24-,28+,31-,37-,38-,39+,40+,41+,42-/m0/s1
InChIKeyUXVRACGQQUOEEH-JTJVNOHASA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies F23-2 (ncbitaxon:543960) - PubMed (24215398)
ChEBI Ontology
Outgoing Relation(s)
Sorbicillamine E (CHEBI:220999) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1S,3R,4R,7S,8S)-8-[(4R,4aS,5aR,9Z,9aS,9bS)-1,4,4a,8-tetrahydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-3-imino-4,5a,7,9b-tetramethyl-6-oxo-9aH-dibenzouran-2-carbonyl]-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-prop-1-enylbicyclo[2.2.2]octane-2,6-dione