Anabaenopeptin SA10 (CHEBI:222046)

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CHEBI:222046 - Anabaenopeptin SA10

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ChEBI ID	CHEBI:222046
ChEBI Name	Anabaenopeptin SA10
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C44H56ClN7O10
Net Charge	0
Average Mass	878.424
Monoisotopic Mass	877.37772
SMILES	CC(C)[C@H]1NC(=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/C44H56ClN7O10/c1-26(2)38-41(58)48-34(20-14-27-12-17-30(53)18-13-27)42(59)52(3)25-37(55)47-33(19-15-29-16-21-36(54)31(45)23-29)39(56)46-22-8-7-11-32(40(57)51-38)49-44(62)50-35(43(60)61)24-28-9-5-4-6-10-28/h4-6,9-10,12-13,16-18,21,23,26,32-35,38,53-54H,7-8,11,14-15,19-20,22,24-25H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)/t32-,33+,34+,35+,38-/m1/s1
InChIKey	WOIGHBADSHJGAI-JVCFYIMBSA-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 SA10 (CHEBI:222046) is a cyclic peptide (CHEBI:23449)

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