[D-Asp3,Dha7]MC-HtyR (CHEBI:214219)

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CHEBI:214219 - [D-Asp3,Dha7]MC-HtyR

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ChEBI ID	CHEBI:214219
ChEBI Name	[D-Asp3,Dha7]MC-HtyR
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C51H70N10O13
Net Charge	0
Average Mass	1031.178
Monoisotopic Mass	1030.51238
SMILES	C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/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](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChI	InChI=1S/C51H70N10O13/c1-28(25-29(2)41(74-6)26-34-11-8-7-9-12-34)14-20-36-30(3)44(65)60-39(49(70)71)22-23-42(63)55-31(4)45(66)56-32(5)46(67)59-38(21-17-33-15-18-35(62)19-16-33)48(69)61-40(50(72)73)27-43(64)57-37(47(68)58-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-30,32,36-41,62H,4,10,13,17,21-24,26-27H2,1-3,5-6H3,(H,55,63)(H,56,66)(H,57,64)(H,58,68)(H,59,67)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,32+,36-,37-,38-,39+,40+,41-/m0/s1
InChIKey	HNBGKQBQBJXYNW-MRZPJGPASA-N

Species of Metabolite	Component	Source	Comments
Anabaenaspecies 66 (ncbitaxon:46232)	-	DOI (10.1021/tx00029a011)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	[D-Asp3,Dha7]MC-HtyR (CHEBI:214219) is a peptide (CHEBI:16670)

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