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CHEBI:227210 - Neomacrophorin IV

ChEBI IDCHEBI:227210
ChEBI NameNeomacrophorin IV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O7
Net Charge0
Average Mass460.567
Monoisotopic Mass460.24610
SMILESC=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIInChI=1S/C26H36O7/c1-14-6-7-18-24(3,4)19(28)8-9-25(18,5)17(14)12-26-20(29)11-16(22(31)23(26)33-26)13-32-21(30)10-15(2)27/h11,15,17-19,23,27-28H,1,6-10,12-13H2,2-5H3/t15-,17-,18-,19+,23-,25+,26+/m0/s1
InChIKeyKAJIEKIVYCNBOJ-DQUVOUFNSA-N
Species of MetaboliteComponentSourceComments
Trichodermaspecies 1212-03 (ncbitaxon:1421414) - PubMed (31732281)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Neomacrophorin IV (CHEBI:227210) is a 3-hydroxy carboxylic acid (CHEBI:61355)
IUPAC Name 
[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-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