Micropeptin KR1030 (CHEBI:212469)

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CHEBI:212469 - Micropeptin KR1030

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ChEBI ID	CHEBI:212469
ChEBI Name	Micropeptin KR1030
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C53H74N8O13
Net Charge	0
Average Mass	1031.218
Monoisotopic Mass	1030.53753
SMILES	CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC2C=CC(O)CC2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C
InChI	InChI=1S/C53H74N8O13/c1-6-7-9-14-43(65)55-37(23-25-42(54)64)47(67)59-46-31(4)74-53(73)45(30(2)3)58-49(69)40(28-34-17-21-36(63)22-18-34)60(5)52(72)41(29-32-12-10-8-11-13-32)61-44(66)26-24-38(51(61)71)56-48(68)39(57-50(46)70)27-33-15-19-35(62)20-16-33/h8,10-13,15,17-19,21-22,30-31,33,35,37-41,44-46,62-63,66H,6-7,9,14,16,20,23-29H2,1-5H3,(H2,54,64)(H,55,65)(H,56,68)(H,57,70)(H,58,69)(H,59,67)/t31-,33?,35?,37-,38-,39-,40-,41-,44+,45-,46-/m0/s1
InChIKey	DJXQTLGWCRRMJY-GPTLJAKDSA-N

Species of Metabolite	Component	Source	Comments
Microcystisspecies (ncbitaxon:1127)	-	DOI (10.1016/j.tet.2013.12.009)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Micropeptin KR1030 (CHEBI:212469) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide