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CHEBI:211536 - Nodulisporisteroid O

ChEBI IDCHEBI:211536
ChEBI NameNodulisporisteroid O
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O5
Net Charge0
Average Mass378.509
Monoisotopic Mass378.24062
SMILESCC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@](C)(CCC(=O)O)[C@H]([C@H](C)O)C(O)C3
InChIInChI=1S/C22H34O5/c1-12(23)15-5-6-16-14-11-18(25)20(13(2)24)22(4,10-8-19(26)27)17(14)7-9-21(15,16)3/h13,15-16,18,20,24-25H,5-11H2,1-4H3,(H,26,27)/t13-,15+,16-,18?,20+,21+,22+/m0/s1
InChIKeyIEJVINWWLWBFGT-USZIYYFOSA-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)
Nodulisporisteroid O (CHEBI:211536) is a carbocyclic fatty acid (CHEBI:35744)
IUPAC Name 
3-[(3S,3aS,6S,7R,9bR)-3-acetyl-8-hydroxy-7-[(1S)-1-hydroxyethyl]-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
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