Micropeptin HU1041 (CHEBI:217061)

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CHEBI:217061 - Micropeptin HU1041

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ChEBI ID	CHEBI:217061
ChEBI Name	Micropeptin HU1041
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C39H60ClN9O18S2
Net Charge	0
Average Mass	1042.541
Monoisotopic Mass	1041.31863
SMILES	CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChI	InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t19-,20+,23-,24-,25-,27+,28+,29-,30-,31-/m0/s1
InChIKey	CDNBDTGIQPIOQU-JJSZTCTISA-N

Species of Metabolite	Component	Source	Comments
Microcystis aeruginosa (ncbitaxon:1126)	-	PubMed (19650639)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Micropeptin HU1041 (CHEBI:217061) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]amino]-1-oxo-3-sulooxypropan-2-yl] hydrogen sulate

Manual Xrefs	Databases
24658283	ChemSpider