Microginin 99-B (CHEBI:215477)

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CHEBI:215477 - Microginin 99-B

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ChEBI ID	CHEBI:215477
ChEBI Name	Microginin 99-B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C40H57Cl2N5O8
Net Charge	0
Average Mass	806.829
Monoisotopic Mass	805.35842
SMILES	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](N)CCCCCCC(Cl)Cl)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChI	InChI=1S/C40H57Cl2N5O8/c1-25(2)21-32(38(52)46(3)34(23-27-14-18-30(49)19-15-27)39(53)47-20-8-10-33(47)40(54)55)45-37(51)31(22-26-12-16-29(48)17-13-26)44-36(50)24-28(43)9-6-4-5-7-11-35(41)42/h12-19,25,28,31-35,48-49H,4-11,20-24,43H2,1-3H3,(H,44,50)(H,45,51)(H,54,55)/t28-,31+,32+,33+,34+/m1/s1
InChIKey	OTFWURFIRFWLHX-FGOVDBOFSA-N

Species of Metabolite	Component	Source	Comments
Cyanobacterium (ncbitaxon:102234)	-	DOI (10.1016/s0040-4020(98)00826-6)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Microginin 99-B (CHEBI:215477) is a peptide (CHEBI:16670)

IUPAC Name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-amino-10,10-dichlorodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

Manual Xrefs	Databases
8828292	ChemSpider