Anabaenopeptin SA11 (CHEBI:222052)

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CHEBI:222052 - Anabaenopeptin SA11

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ChEBI ID	CHEBI:222052
ChEBI Name	Anabaenopeptin SA11
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C45H58ClN7O10
Net Charge	0
Average Mass	892.451
Monoisotopic Mass	891.39337
SMILES	CC[C@@H](C)C1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChI	InChI=1S/C45H58ClN7O10/c1-4-27(2)39-42(59)49-35(21-15-28-13-18-31(54)19-14-28)43(60)53(3)26-38(56)48-34(20-16-30-17-22-37(55)32(46)24-30)40(57)47-23-9-8-12-33(41(58)52-39)50-45(63)51-36(44(61)62)25-29-10-6-5-7-11-29/h5-7,10-11,13-14,17-19,22,24,27,33-36,39,54-55H,4,8-9,12,15-16,20-21,23,25-26H2,1-3H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)/t27-,33-,34+,35+,36+,39?/m1/s1
InChIKey	UXQIEZUCKOUNCO-ADGXWODGSA-N

Species of Metabolite	Component	Source	Comments
Nostocspecies (ncbitaxon:1180)	-	PubMed (27604544)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Anabaenopeptin SA11 (CHEBI:222052) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(2S)-2-[[(3S,9S,15R)-12-[(2R)-butan-2-yl]-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid