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CHEBI:142813 - andrastin E(1−)

ChEBI IDCHEBI:142813
ChEBI Nameandrastin E(1−)
Stars
ASCII Nameandrastin E(1-)
DefinitionAn enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029
Last Modified10 January 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC26H37O5
Net Charge-1
Average Mass429.577
Monoisotopic Mass429.26465
SMILES[H][C@@]12C=C(C)[C@@]3(C)C(=O)C(C)=C([O-])[C@@]3(C(=O)OC)[C@@]1(C)CC[C@]1([H])C(C)(C)[C@H](O)CC[C@@]21C
InChIInChI=1S/C26H38O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-18,27,29H,9-12H2,1-8H3/p-1/t16-,17+,18-,23-,24+,25+,26-/m1/s1
InChIKeyUWNMGJYESPODDH-FOBKTAAQSA-M
ChEBI Ontology
Outgoing Relation(s)
andrastin E(1−) (CHEBI:142813) is a enolate (CHEBI:142839)
andrastin E(1−) (CHEBI:142813) is conjugate base of andrastin E (CHEBI:142875)
Incoming Relation(s)
andrastin E (CHEBI:142875) is conjugate acid of andrastin E(1−) (CHEBI:142813)
IUPAC Name 
3α-hydroxy-14-(methoxycarbonyl)-4,4,8α,12,16-pentamethyl-17-oxo-5β,9β,10α,13α-androsta-11,15-dien-15-olate
Synonym  Source
(3α,5β,8α,9β,10α,13α)-3-hydroxy-14-(methoxycarbonyl)-4,4,8,12,16-pentamethyl-17-oxoandrosta-11,15-dien-15-olateIUPAC
UniProt Name  Source
andrastin EUniProt