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CHEBI:226306 - Malleonitrone

ChEBI IDCHEBI:226306
ChEBI NameMalleonitrone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H47N9O13S
Net Charge0
Average Mass809.856
Monoisotopic Mass809.30140
SMILESNCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC[N+]([O-])=Cc1csc(-c2ccccc2O)n1)NC=O)[C@@H](O)C(=O)O
InChIInChI=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
InChIKeyJCAYZDYYSWPVML-HDITXSAISA-N
Species of MetaboliteComponentSourceComments
Burkholderia thailandensis (ncbitaxon:57975) - PubMed (30375753)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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