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CHEBI:199980 - Madurastatin A1

ChEBI IDCHEBI:199980
ChEBI NameMadurastatin A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H39N7O9
Net Charge0
Average Mass605.649
Monoisotopic Mass605.28093
SMILESCNC(CCCN(O)C(=O)CCNC(=O)[C@H](C)NC(=O)[C@H]1CN1C(=O)c1ccccc1O)C(=O)N[C@H]1CCCN(O)C1=O
InChIInChI=1S/C27H39N7O9/c1-16(30-25(39)20-15-32(20)26(40)17-7-3-4-10-21(17)35)23(37)29-12-11-22(36)33(42)13-5-8-18(28-2)24(38)31-19-9-6-14-34(43)27(19)41/h3-4,7,10,16,18-20,28,35,42-43H,5-6,8-9,11-15H2,1-2H3,(H,29,37)(H,30,39)(H,31,38)/t16-,18?,19-,20+,32?/m0/s1
InChIKeyMSSLEZGTXPZRKM-HZYFQYOUSA-N
Species of MetaboliteComponentSourceComments
Actinomadura madurae (ncbitaxon:1993) - PubMed (15112961)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Madurastatin A1 (CHEBI:199980) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-1-(2-hydroxybenzoyl)-N-[(2S)-1-[[3-[hydroxy-[5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]aziridine-2-carboxamide
Manual XrefsDatabases
78436564ChemSpider