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CHEBI:214627 - Arbusculic acid A

ChEBI IDCHEBI:214627
ChEBI NameArbusculic acid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O5
Net Charge0
Average Mass350.455
Monoisotopic Mass350.20932
SMILESC[C@H]1/C(=C/CO)C=C[C@H]2[C@H]1CC[C@@]1(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]21C
InChIInChI=1S/C20H30O5/c1-12-13(8-11-21)4-5-15-14(12)6-10-20(25)18(15,2)9-7-16(22)19(20,3)17(23)24/h4-5,8,12,14-16,21-22,25H,6-7,9-11H2,1-3H3,(H,23,24)/b13-8+/t12-,14-,15-,16+,18+,19+,20-/m0/s1
InChIKeySIYWUVAANMMTCY-RGPAJSELSA-N
Species of MetaboliteComponentSourceComments
Calcarisporium arbuscula (ncbitaxon:240499) - PubMed (26013262)
ChEBI Ontology
Outgoing Relation(s)
Arbusculic acid A (CHEBI:214627) is a hydroxy steroid (CHEBI:35350)
IUPAC Name 
(1S,2R,4aR,4bS,7E,8R,8aS,10aS)-2,10a-dihydroxy-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-2,3,4,4b,8,8a,9,10-octahydrophenanthrene-1-carboxylic acid