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CHEBI:215535 - Tricholimbrin A

ChEBI IDCHEBI:215535
ChEBI NameTricholimbrin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44O7
Net Charge0
Average Mass528.686
Monoisotopic Mass528.30870
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@@]4(OO)C3=CC[C@H]2C1(C)C)OC(=O)[C@@H]5CC(=O)C=C(C)C
InChIInChI=1S/C31H44O7/c1-17(2)14-19(33)15-20-26-23(37-27(20)34)16-31(38-35)22-8-9-24-28(4,5)25(36-18(3)32)11-12-29(24,6)21(22)10-13-30(26,31)7/h8,14,20-21,23-26,35H,9-13,15-16H2,1-7H3/t20-,21+,23+,24+,25-,26+,29-,30-,31-/m1/s1
InChIKeyLDLFBUARGIGTDA-FIBOZCACSA-N
Species of MetaboliteComponentSourceComments
Tricholoma imbricatum (ncbitaxon:54538) - PubMed (32534274)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Tricholimbrin A (CHEBI:215535) is a bile acid (CHEBI:3098)
IUPAC Name 
[(2S,4S,7R,8R,9R,12R,13S,16R,18R)-2-hydroperoxy-9,13,17,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-16-yl] acetate