[D-Asp3, (Z)-Dhb7]microcystin-LR (CHEBI:223414)

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CHEBI:223414 - [D-Asp3, (Z)-Dhb7]microcystin-LR

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ChEBI ID	CHEBI:223414
ChEBI Name	[D-Asp3, (Z)-Dhb7]microcystin-LR
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C48H72N10O12
Net Charge	0
Average Mass	981.162
Monoisotopic Mass	980.53312
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](Cc2ccccc2)OC)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/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9-/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey	VDTOBYMILGRBLM-LIEPGKHHSA-N

Species of Metabolite	Component	Source	Comments
Planktothrix agardhii (ncbitaxon:1160)	-	PubMed (9644085)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	[D-Asp3, (Z)-Dhb7]microcystin-LR (CHEBI:223414) 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-methoxy-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

Manual Xrefs	Databases
10269494	ChemSpider