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CHEBI:229462 - icas#12(1−)

Default Structure
ChEBI IDCHEBI:229462
ChEBI Nameicas#12(1−)
Stars
ASCII Nameicas#12(1-)
DefinitionA monocarboxylic acid anion that is the conjugate base of icas#12 resulting from the deprotonation of the carboxy group; Major species at pH 7.3.
Last Modified24 January 2024
SubmitterAdnan
DownloadsMolfile
FormulaC21H26NO7
Net Charge-1
Average Mass404.439
Monoisotopic Mass404.17148
SMILESC[C@H](CCCC(=O)[O-])O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cnc3ccccc23)C[C@H]1O
InChIInChI=1S/C21H27NO7/c1-12(6-5-9-19(24)25)27-21-17(23)10-18(13(2)28-21)29-20(26)15-11-22-16-8-4-3-7-14(15)16/h3-4,7-8,11-13,17-18,21-23H,5-6,9-10H2,1-2H3,(H,24,25)/p-1/t12-,13+,17-,18-,21-/m1/s1
InChIKeyAHNZPQNYGMNACV-PNNYZDKCSA-M
ChEBI Ontology
Outgoing Relation(s)
icas#12(1−) (CHEBI:229462) has functional parent ascr#12(1−) (CHEBI:139621)
icas#12(1−) (CHEBI:229462) is a monocarboxylic acid anion (CHEBI:35757)
icas#12(1−) (CHEBI:229462) is conjugate base of icas#12 (CHEBI:79060)
Incoming Relation(s)
icas#12 (CHEBI:79060) is conjugate acid of icas#12(1−) (CHEBI:229462)
IUPAC Name 
(5R)-5-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-α-L-arabino-hexopyranosyl]oxy}hexanoate
Synonyms  Source
icas#12 anionChEBI
IC-asc-C6(1−)ChEBI
IC-asc-C6 anionChEBI