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CHEBI:222295 - NK13650A

ChEBI IDCHEBI:222295
ChEBI NameNK13650A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H37N7O15
Net Charge0
Average Mass723.649
Monoisotopic Mass723.23476
SMILESNC(N)=NCCC[C@@H]1NC(=O)C(=Cc2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)c2)NC1=O
InChIInChI=1S/C29H37N7O15/c30-28(31)32-6-1-2-14-23(42)36-16(24(43)35-14)8-13-3-4-18(37)19(9-13)51-7-5-15(25(44)45)33-20(38)11-29(50,27(48)49)12-21(39)34-17(26(46)47)10-22(40)41/h3-4,8-9,14-15,17,37,50H,1-2,5-7,10-12H2,(H,33,38)(H,34,39)(H,35,43)(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H4,30,31,32)/t14-,15-,17-,29-/m0/s1
InChIKeyCVSHHZDMYAPZPV-HHGYSXJGSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (22984806)
ChEBI Ontology
Outgoing Relation(s)
NK13650A (CHEBI:222295) is a aspartic acid derivative (CHEBI:22661)
IUPAC Name 
(2S)-2-[[(3S)-3-carboxy-5-[[(1S)-1-carboxy-3-[5-[[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-3-hydroxy-5-oxopentanoyl]amino]butanedioic acid
Manual XrefsDatabases
78438237ChemSpider