CHEBI:220999 - Sorbicillamine E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Sorbicillamine E
ChEBI ID CHEBI:220999
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H49NO12
Net Charge 0
Average Mass 759.849
Monoisotopic Mass 759.32548
InChI InChI=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
InChIKey UXVRACGQQUOEEH-JTJVNOHASA-N
SMILES O=C1C(=C(O)C=CC=CC)[C@@H]2[C@](O)(C)C([C@]1([C@@H](C=CC)[C@@H]2C(=O)C=3C(=N)[C@@](O)([C@]4(O[C@@]5([C@H]([C@]4(C3O)C)/C(/C(O)=C(C)C5=O)=C(/O)\C=CC=CC)C)O)C)C)=O
Metabolite of Species Details
Penicilliumspecies F23-2 (NCBI:txid543960) See: PubMed
ChEBI Ontology
Outgoing 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