EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:140804 - icas#9(1−)

ChEBI IDCHEBI:140804
ChEBI Nameicas#9(1−)
Stars
ASCII Nameicas#9(1-)
DefinitionA monocarboxylic acid anion that is the conjugate base of icas#9 resulting from the deprotonation of the carboxy group; Major species at pH 7.3.
Last Modified24 January 2024
SubmitterMichael Witting
DownloadsMolfile
FormulaC20H24NO7
Net Charge-1
Average Mass390.412
Monoisotopic Mass390.15583
SMILESC[C@H](CCC(=O)[O-])O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cnc3ccccc23)C[C@H]1O
InChIInChI=1S/C20H25NO7/c1-11(7-8-18(23)24)26-20-16(22)9-17(12(2)27-20)28-19(25)14-10-21-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,20-22H,7-9H2,1-2H3,(H,23,24)/p-1/t11-,12+,16-,17-,20-/m1/s1
InChIKeyGIZBXORWWXIWKX-VEZRURDRSA-M
ChEBI Ontology
Outgoing Relation(s)
icas#9(1−) (CHEBI:140804) has functional parent ascr#9(1−) (CHEBI:139714)
icas#9(1−) (CHEBI:140804) is a monocarboxylic acid anion (CHEBI:35757)
icas#9(1−) (CHEBI:140804) is conjugate base of icas#9 (CHEBI:79028)
Incoming Relation(s)
icas#9 (CHEBI:79028) is conjugate acid of icas#9(1−) (CHEBI:140804)
IUPAC Name 
(4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}pentanoate
Synonyms  Source
icas#9 anionChEBI
IC-asc-C5(1−)ChEBI
IC-asc-C5 anionChEBI