MC-HarHar (CHEBI:214341)

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CHEBI:214341 - MC-HarHar

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ChEBI ID	CHEBI:214341
ChEBI Name	MC-HarHar
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C51H79N13O12
Net Charge	0
Average Mass	1066.272
Monoisotopic Mass	1065.59711
SMILES	C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChI	InChI=1S/C51H79N13O12/c1-28(26-29(2)39(76-8)27-34-16-10-9-11-17-34)20-21-35-30(3)42(66)62-38(48(72)73)22-23-40(65)64(7)33(6)45(69)58-32(5)44(68)61-37(19-13-15-25-57-51(54)55)47(71)63-41(49(74)75)31(4)43(67)60-36(46(70)59-35)18-12-14-24-56-50(52)53/h9-11,16-17,20-21,26,29-32,35-39,41H,6,12-15,18-19,22-25,27H2,1-5,7-8H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,71)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b21-20+,28-26+/t29-,30-,31-,32+,35-,36-,37-,38+,39-,41+/m0/s1
InChIKey	FNBUXGYDJOQZPB-IBUOYHJBSA-N

Species of Metabolite	Component	Source	Comments
Microcystisspecies (ncbitaxon:1127)	-	PubMed (16631112)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	MC-HarHar (CHEBI:214341) is a peptide (CHEBI:16670)

IUPAC Name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[4-(diaminomethylideneamino)butyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid