[D-Asp3,ADMAdda5]MC-HtyR (CHEBI:220662)

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CHEBI:220662 - [D-Asp3,ADMAdda5]MC-HtyR

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ChEBI ID	CHEBI:220662
ChEBI Name	[D-Asp3,ADMAdda5]MC-HtyR
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C53H72N10O14
Net Charge	0
Average Mass	1073.215
Monoisotopic Mass	1072.52295
SMILES	C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC(C)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChI	InChI=1S/C53H72N10O14/c1-29(26-30(2)43(77-34(6)64)27-36-12-9-8-10-13-36)15-21-38-31(3)46(68)61-41(51(73)74)23-24-45(67)63(7)33(5)48(70)57-32(4)47(69)60-40(22-18-35-16-19-37(65)20-17-35)50(72)62-42(52(75)76)28-44(66)58-39(49(71)59-38)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-32,38-43,65H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,57,70)(H,58,66)(H,59,71)(H,60,69)(H,61,68)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1
InChIKey	NHGHJQQZDIDSCY-SNWASLKVSA-N

Species of Metabolite	Component	Source	Comments
Planktothrix agardhii (ncbitaxon:1160)	-	PubMed (12203956)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	[D-Asp3,ADMAdda5]MC-HtyR (CHEBI:220662) is a peptide (CHEBI:16670)

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