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CHEBI:211511 - Abeo-nodulisporisteroid A

ChEBI IDCHEBI:211511
ChEBI NameAbeo-nodulisporisteroid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O5
Net Charge0
Average Mass374.477
Monoisotopic Mass374.20932
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC(=O)C([C@H](C)O)=C(C)[C@@]3(CCC(=O)O)CC[C@]12C
InChIInChI=1S/C22H30O5/c1-12-20(14(3)24)18(25)11-17-16-6-5-15(13(2)23)21(16,4)9-10-22(12,17)8-7-19(26)27/h11,14-16,24H,5-10H2,1-4H3,(H,26,27)/t14-,15+,16-,21+,22+/m0/s1
InChIKeyMHBCQMRLJQUUKQ-OFQQUKTFSA-N
Species of MetaboliteComponentSourceComments
Nodulisporiumspecies (ncbitaxon:1897413) - DOI (10.1016/j.tet.2018.08.011)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Abeo-nodulisporisteroid A (CHEBI:211511) is a carbocyclic fatty acid (CHEBI:35744)
IUPAC Name 
3-[(3S,3aS,5aR,9bR)-3-acetyl-7-[(1S)-1-hydroxyethyl]-3a,6-dimethyl-8-oxo-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-5a-yl]propanoic acid
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