[Asp3,DMAdda5,Dhb7]MC-LR (CHEBI:221008)

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CHEBI:221008 - [Asp3,DMAdda5,Dhb7]MC-LR

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ChEBI ID	CHEBI:221008
ChEBI Name	[Asp3,DMAdda5,Dhb7]MC-LR
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C47H70N10O12
Net Charge	0
Average Mass	967.135
Monoisotopic Mass	966.51747
SMILES	C/C=C1\NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChI	InChI=1S/C47H70N10O12/c1-8-31-42(63)51-29(7)41(62)56-35(21-25(2)3)44(65)57-36(46(68)69)24-39(60)53-33(15-12-20-50-47(48)49)43(64)54-32(28(6)40(61)55-34(45(66)67)18-19-38(59)52-31)17-16-26(4)22-27(5)37(58)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,25,27-29,32-37,58H,12,15,18-21,23-24H2,1-7H3,(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+,31-8-/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1
InChIKey	UYJLVJJFDLREAV-LWOOJXIGSA-N

Species of Metabolite	Component	Source	Comments
Planktothrix (ncbitaxon:54304)	-	PubMed (23531156)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	[Asp3,DMAdda5,Dhb7]MC-LR (CHEBI:221008) is a peptide (CHEBI:16670)

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