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CHEBI:136181 - N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate

ChEBI IDCHEBI:136181
ChEBI NameN-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate
Stars
ASCII NameN-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate
DefinitionAn N-jasmonyl-L-α-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucine; major species at pH 7.3.
Last Modified14 December 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC18H28NO5
Net Charge-1
Average Mass338.424
Monoisotopic Mass338.19730
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CCO)C(=O)[O-]
InChIInChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14-,17-/m0/s1
InChIKeyTXHIPUZLOILIIU-RAJZRIHCSA-M
ChEBI Ontology
Outgoing Relation(s)
N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate (CHEBI:136181) is a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate (CHEBI:138626)
N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate (CHEBI:136181) is conjugate base of N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine (CHEBI:137044)
Incoming Relation(s)
N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine (CHEBI:137044) is conjugate acid of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate (CHEBI:136181)
IUPAC Name 
(2S,3S)-2-(2-{(1R,2S)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetamido)-3-methylpentanoate
Synonyms  Source
N-[(+)-12-hydroxy-7-isojasmonyl]isoleucinateChEBI
(+)-7-iso-12-hydroxyjasmonoyl-L-isoleucinateChEBI
(3R,7S)-12-OH-JA-Ile(1−)ChEBI
(3R,7S)-12-hydroxyjasmonoyl-L-isoleucinateChEBI
N-({(1R,2S)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetyl)-L-isoleucinateChEBI
UniProt Name  Source
L-isoleucine-(+)-12-hydroxy-7-isojasmonateUniProt
Manual XrefsDatabases
CPD-13420MetaCyc