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CHEBI:215284 - NK13650B

ChEBI IDCHEBI:215284
ChEBI NameNK13650B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H32N6O12
Net Charge0
Average Mass608.561
Monoisotopic Mass608.20782
SMILESN=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)O)C(=O)O)C(=O)O)c2)NC1=O
InChIInChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)/b15-8-/t13-,14-,25-/m0/s1
InChIKeyGRAFKVRBLJRCBH-NCBISDQCSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (22984806)
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
NK13650B (CHEBI:215284) is a 2,5-diketopiperazines (CHEBI:65061)
NK13650B (CHEBI:215284) is a aromatic ether (CHEBI:35618)
NK13650B (CHEBI:215284) is a guanidines (CHEBI:24436)
NK13650B (CHEBI:215284) is a phenols (CHEBI:33853)
NK13650B (CHEBI:215284) is a tricarboxylic acid (CHEBI:27093)
NK13650B (CHEBI:215284) is conjugate acid of NK13650 B(2−) (CHEBI:231317)
Incoming Relation(s)
NK13650 B(2−) (CHEBI:231317) is conjugate base of NK13650B (CHEBI:215284)
IUPAC Name 
(2S)-2-(2-{[(1S)-3-(5-{(Z)-[(5S)-5-(3-carbamimidamidopropyl)-3,6-dioxopiperazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]amino}-2-oxoethyl)-2-hydroxybutanedioic acid
Synonym  Source
NK13650 BChEBI
Manual XrefsDatabases
78444173ChemSpider
Citations