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CHEBI:222446 - Roubetaoellatide

Default Structure
ChEBI IDCHEBI:222446
ChEBI NameRoubetaoellatide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H22Cl2O6
Net Charge0
Average Mass417.285
Monoisotopic Mass416.07934
SMILESC/C=C/[C@@H]1C(C(=O)O)=C[C@H](C)[C@H](C)[C@H]1C1=C(Cl)C(=O)[C@@H](Cl)[C@@]1(O)C(=O)OC
InChIInChI=1S/C19H22Cl2O6/c1-5-6-10-11(17(23)24)7-8(2)9(3)12(10)13-14(20)15(22)16(21)19(13,26)18(25)27-4/h5-10,12,16,26H,1-4H3,(H,23,24)/b6-5+/t8-,9-,10+,12+,16+,19+/m0/s1
InChIKeyFIIGEIPJQPSSEU-SWEVXGTLSA-N
Species of MetaboliteComponentSourceComments
Roussoella (ncbitaxon:63193) - PubMed (26444492)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Roubetaoellatide (CHEBI:222446) is a dicarboxylic acid (CHEBI:35692)
IUPAC Name 
(3R,4S,5R,6S)-5-[(4S,5S)-2,4-dichloro-5-hydroxy-5-methoxycarbonyl-3-oxocyclopenten-1-yl]-3,4-dimethyl-6-[(E)-prop-1-enyl]cyclohexene-1-carboxylic acid
Manual XrefsDatabases
40256693ChemSpider