CHEBI:226306 - Malleonitrone

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Malleonitrone
ChEBI ID CHEBI:226306
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C33H47N9O13S
Net Charge 0
Average Mass 809.850
Monoisotopic Mass 809.30140
InChI InChI=1S/C33H47N9O13S/c34-11-3-4-12-35-28(48)23(9-6-14-42(55)19-45)38-30(50)24(16-43)39-31(51)26(27(47)33(52)53)40-29(49)22(36-18-44)8-5-13-41(54)15-20-17-56-32(37-20)21-7-1-2-10-25(21)46/h1-2,7,10,15,17-19,22-24,26-27,43,46-47,55H,3-6,8-9,11-14,16,34H2,(H,35,48)(H,36,44)(H,38,50)(H,39,51)(H,40,49)(H,52,53)/t22-,23-,24-,26+,27+/m0/s1
InChIKey JCAYZDYYSWPVML-HDITXSAISA-N
SMILES S1C(=NC(=C1)C=[N+]([O-])CCC[C@H](NC=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCN)CCCN(O)C=O)CO)[C@@H](O)C(=O)O)C2=C(O)C=CC=C2
Metabolite of Species Details
Burkholderia thailandensis (NCBI:txid57975) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Malleonitrone (CHEBI:226306) is a peptide (CHEBI:16670)
IUPAC Name
N-[(4S)-5-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-[ormyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-3-hydroxy-1-oxopropan-2-yl]amino]-4-ormamido-5-oxopentyl]-1-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methanimine oxide