Szentiamide (CHEBI:206295)

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CHEBI:206295 - Szentiamide

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ChEBI ID	CHEBI:206295
ChEBI Name	Szentiamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C45H55N7O9
Net Charge	0
Average Mass	837.975
Monoisotopic Mass	837.40613
SMILES	CC(C)C[C@@H](NC=O)C(=O)NC1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)O[C@@H]1C
InChI	InChI=1S/C45H55N7O9/c1-25(2)19-34(47-24-53)40(55)52-39-27(5)61-45(60)37(22-30-23-46-33-14-10-9-13-32(30)33)50-41(56)35(21-29-15-17-31(54)18-16-29)48-43(58)38(26(3)4)51-42(57)36(49-44(39)59)20-28-11-7-6-8-12-28/h6-18,23-27,34-39,46,54H,19-22H2,1-5H3,(H,47,53)(H,48,58)(H,49,59)(H,50,56)(H,51,57)(H,52,55)/t27-,34-,35+,36-,37+,38-,39?/m1/s1
InChIKey	LVGMCXZPNJMSFE-LLXAQUNHSA-N

Species of Metabolite	Component	Source	Comments
Xenorhabdus (ncbitaxon:626)	-	PubMed (21941889)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Szentiamide (CHEBI:206295) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(2R)-N-[(3S,6S,9R,12R,16R)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-16-methyl-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2-ormamido-4-methylpentanamide

Manual Xrefs	Databases
27444379	ChemSpider