Planktopeptin BL1125 (CHEBI:209774)

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CHEBI:209774 - Planktopeptin BL1125

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ChEBI ID	CHEBI:209774
ChEBI Name	Planktopeptin BL1125
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C54H79N9O17
Net Charge	0
Average Mass	1126.272
Monoisotopic Mass	1125.55939
SMILES	CCC(C)[C@@H]1NC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]([C@H](C)O)N2C(=O)C(CC[C@H]2O)NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](O)CO)[C@@H](C)OC1=O
InChI	InChI=1S/C54H79N9O17/c1-9-28(4)43-54(78)80-30(6)44(61-47(71)36(20-22-41(55)68)56-46(70)35(57-50(74)40(67)26-64)19-14-31-10-15-33(66)16-11-31)51(75)59-38(24-27(2)3)48(72)58-37-21-23-42(69)63(52(37)76)45(29(5)65)53(77)62(7)39(49(73)60-43)25-32-12-17-34(79-8)18-13-32/h10-13,15-18,27-30,35-40,42-45,64-67,69H,9,14,19-26H2,1-8H3,(H2,55,68)(H,56,70)(H,57,74)(H,58,72)(H,59,75)(H,60,73)(H,61,71)/t28?,29-,30+,35-,36-,37?,38?,39?,40-,42+,43-,44-,45+/m0/s1
InChIKey	WABVJCPIKZSXJF-YXHJYULMSA-N

Species of Metabolite	Component	Source	Comments
Cyanobacterium (ncbitaxon:102234)	-	DOI (10.1016/j.tet.2003.09.006)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Planktopeptin BL1125 (CHEBI:209774) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(2S)-N-[(2R,8S,11R,12S,21R)-8-butan-2-yl-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide

Manual Xrefs	Databases
78445251	ChemSpider