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CHEBI:77994 - aklaviketone(1−)

ChEBI IDCHEBI:77994
ChEBI Nameaklaviketone(1−)
Stars
ASCII Nameaklaviketone(1-)
DefinitionA phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified16 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC22H17O8
Net Charge-1
Average Mass409.370
Monoisotopic Mass409.09289
SMILESCC[C@@]1(O)CC(=O)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIInChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/p-1/t17-,22+/m0/s1
InChIKeyMHAXMIHGEZOCTQ-HTAPYJJXSA-M
ChEBI Ontology
Outgoing Relation(s)
aklaviketone(1−) (CHEBI:77994) is a phenolate anion (CHEBI:50525)
aklaviketone(1−) (CHEBI:77994) is conjugate base of aklaviketone (CHEBI:75244)
Incoming Relation(s)
aklaviketone (CHEBI:75244) is conjugate acid of aklaviketone(1−) (CHEBI:77994)
IUPAC Name 
(1R,2R)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-5-olate
UniProt Name  Source
aklaviketoneUniProt