CHEBI:77633 - isonocardicin A(2−)

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ChEBI Name isonocardicin A(2−)
ChEBI ID CHEBI:77633
ChEBI ASCII Name isonocardicin A(2-)
Definition An oxime anion that is the major structure of isonocardicin A at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C23H22N4O9
Net Charge -2
Average Mass 498.443
Monoisotopic Mass 498.13978
InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17-,19+/m0/s1
InChIKey CTNZOGJNVIFEBA-MOKAZRKYSA-L
SMILES N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\[O-])=O)=O)[C@@H](C([O-])=O)C3=CC=C(C=C3)O
ChEBI Ontology
Outgoing isonocardicin A(2−) (CHEBI:77633) is a dicarboxylic acid dianion (CHEBI:28965)
isonocardicin A(2−) (CHEBI:77633) is a oxime anion (CHEBI:142513)
isonocardicin A(2−) (CHEBI:77633) is conjugate base of isonocardicin A(1−) (CHEBI:57788)
Incoming isonocardicin A(1−) (CHEBI:57788) is conjugate acid of isonocardicin A(2−) (CHEBI:77633)
IUPAC Name
(2S)-2-ammonio-4-{4-[(1Z)-2-({(3S)-1-[(R)-carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-oxido-2-oxoethanimidoyl]phenoxy}butanoate
Synonym Source
isonocardicin A UniProt
Last Modified
07 November 2018
Submitter Remark
2014-03-10 13:55:38.0 Anne Morgat Major structure at pH 7.3 (marvin 6.2.0) = Rhea normalized structure Conjugate of CHEBI:57788