[D-Asp3]-Microcystin-WR (CHEBI:210262)

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CHEBI:210262 - [D-Asp3]-Microcystin-WR

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ChEBI ID	CHEBI:210262
ChEBI Name	[D-Asp3]-Microcystin-WR
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C53H71N11O12
Net Charge	0
Average Mass	1054.216
Monoisotopic Mass	1053.52837
SMILES	C=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cnc3ccccc23)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@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChI	InChI=1S/C53H71N11O12/c1-29(24-30(2)43(76-7)25-34-14-9-8-10-15-34)19-20-37-31(3)46(67)61-40(51(72)73)21-22-45(66)64(6)33(5)48(69)58-32(4)47(68)62-41(26-35-28-57-38-17-12-11-16-36(35)38)50(71)63-42(52(74)75)27-44(65)59-39(49(70)60-37)18-13-23-56-53(54)55/h8-12,14-17,19-20,24,28,30-32,37,39-43,57H,5,13,18,21-23,25-27H2,1-4,6-7H3,(H,58,69)(H,59,65)(H,60,70)(H,61,67)(H,62,68)(H,63,71)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,29-24+/t30-,31-,32+,37-,39-,40+,41-,42+,43-/m0/s1
InChIKey	JFISXJSHBWUTGA-DUJZQNBCSA-N

Species of Metabolite	Component	Source	Comments
Microcystis aeruginosa (ncbitaxon:1126)	-	DOI (10.1007/bf02492180)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	[D-Asp3]-Microcystin-WR (CHEBI:210262) is a peptide (CHEBI:16670)

IUPAC Name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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

Manual Xrefs	Databases
78439953	ChemSpider