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CHEBI:70790 - pentalenolactone(1−)

Default Structure
ChEBI IDCHEBI:70790
ChEBI Namepentalenolactone(1−)
Stars
ASCII Namepentalenolactone(1-)
DefinitionA monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified26 October 2018
SubmitterKAX
DownloadsMolfile
FormulaC15H15O5
Net Charge-1
Average Mass275.280
Monoisotopic Mass275.09250
SMILES[H][C@@]12COC(=O)[C@]3(CO3)[C@@]13C=C(C)[C@@H](C)[C@@]3([H])C=C2C(=O)[O-]
InChIInChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1
InChIKeyNUPNVWUYFVEAIT-UJJBCWTCSA-M
ChEBI Ontology
Outgoing Relation(s)
pentalenolactone(1−) (CHEBI:70790) is a monocarboxylic acid anion (CHEBI:35757)
pentalenolactone(1−) (CHEBI:70790) is conjugate base of pentalenolactone (CHEBI:70816)
Incoming Relation(s)
pentalenolactone (CHEBI:70816) is conjugate acid of pentalenolactone(1−) (CHEBI:70790)
IUPAC Name 
(2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylate
Synonyms  Source
arenaemycin EMetaCyc
pentalenolactone anionChEBI
UniProt Name  Source
pentalenolactoneUniProt
Manual XrefsDatabases
CPD-13619MetaCyc
Citations