(E)-Dhb-microcystin-HilR (CHEBI:211484)

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CHEBI:211484 - (E)-Dhb-microcystin-HilR

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ChEBI ID	CHEBI:211484
ChEBI Name	(E)-Dhb-microcystin-HilR
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C49H74N10O12
Net Charge	0
Average Mass	995.189
Monoisotopic Mass	994.54877
SMILES	C/C=C1/NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)C(/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C[C@@H](C)CC)NC(=O)[C@@H](C)NC1=O
InChI	InChI=1S/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+,33-10+/t27-,29-,30-,31+,34?,35-,36+,37-,38+,39-/m0/s1
InChIKey	CJBURLKHSGYKKJ-LTCXHXEJSA-N

Species of Metabolite	Component	Source	Comments
Planktothrix rubescens (ncbitaxon:59512)	-	PubMed (15279989)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	(E)-Dhb-microcystin-HilR (CHEBI:211484) is a peptide (CHEBI:16670)

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

Manual Xrefs	Databases
78438520	ChemSpider