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CHEBI:226690 - 3-oxoneomacrophorin I

ChEBI IDCHEBI:226690
ChEBI Name3-oxoneomacrophorin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H34O8
Net Charge0
Average Mass474.550
Monoisotopic Mass474.22537
SMILESC=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)[C@H](O)[C@H](C)O)=CC2=O
InChIInChI=1S/C26H34O8/c1-13-6-7-17-24(3,4)18(28)8-9-25(17,5)16(13)11-26-19(29)10-15(21(31)22(26)34-26)12-33-23(32)20(30)14(2)27/h10,14,16-17,20,22,27,30H,1,6-9,11-12H2,2-5H3/t14-,16-,17-,20+,22-,25+,26+/m0/s1
InChIKeyUPBJFBHFLBKMOY-KWDLYLPTSA-N
Species of MetaboliteComponentSourceComments
Trichodermaspecies 1212-03 (ncbitaxon:1421414) - DOI (10.1016/j.tet.2019.04.018)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-oxoneomacrophorin I (CHEBI:226690) is a 3-hydroxy carboxylic acid (CHEBI:61355)
IUPAC Name 
[(1R,6S)-6-[[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (2R,3S)-2,3-dihydroxybutanoate