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CHEBI:226686 - 3-deoxyneomacrophorin IV

ChEBI IDCHEBI:226686
ChEBI Name3-deoxyneomacrophorin IV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O6
Net Charge0
Average Mass444.568
Monoisotopic Mass444.25119
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIInChI=1S/C26H36O6/c1-15-7-8-19-24(3,4)9-6-10-25(19,5)18(15)13-26-20(28)12-17(22(30)23(26)32-26)14-31-21(29)11-16(2)27/h12,16,18-19,23,27H,1,6-11,13-14H2,2-5H3/t16-,18-,19-,23-,25+,26+/m0/s1
InChIKeyMUDDAWRRLBXWPU-DYNITIQCSA-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-deoxyneomacrophorin IV (CHEBI:226686) is a 3-hydroxy carboxylic acid (CHEBI:61355)
IUPAC Name 
[(1R,6S)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate