Kettapeptin (CHEBI:210445)

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CHEBI:210445 - Kettapeptin

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ChEBI ID	CHEBI:210445
ChEBI Name	Kettapeptin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C48H78N8O15
Net Charge	0
Average Mass	1007.193
Monoisotopic Mass	1006.55866
SMILES	C/C=C(\C)C(=O)[C@@H](C)/C=C(\C)[C@H]1O[C@@](O)(C(O)(CC)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](COC)C(=O)N(C)[C@H](C)C(=O)N3NCCC[C@@H]3C(=O)N[C@H]([C@H](C)O)C(=O)O[C@H]2C(C)C)CC[C@@H]1C
InChI	InChI=1S/C48H78N8O15/c1-13-26(5)37(58)28(7)23-29(8)39-27(6)19-20-48(67,71-39)47(66,14-2)46(65)52-36-38(25(3)4)70-45(64)35(31(10)57)51-40(59)32-17-15-21-49-54(32)41(60)30(9)53(11)42(61)34(24-69-12)56(68)43(62)33-18-16-22-50-55(33)44(36)63/h13,23,25,27-28,30-36,38-39,49-50,57,66-68H,14-22,24H2,1-12H3,(H,51,59)(H,52,65)/b26-13+,29-23+/t27-,28-,30+,31-,32+,33+,34-,35+,36-,38-,39-,47?,48+/m0/s1
InChIKey	GXVLICYFXVVWOH-QGWVNMBJSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (16883782)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Kettapeptin (CHEBI:210445) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[(3R,6S,9R,16S,17S,20R,23R)-7-hydroxy-20-[(1S)-1-hydroxyethyl]-6-(methoxymethyl)-3,4-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]butanamide

Manual Xrefs	Databases
78437958	ChemSpider