WS9326A (CHEBI:210268)

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CHEBI:210268 - WS9326A

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ChEBI ID	CHEBI:210268
ChEBI Name	WS9326A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C54H68N8O13
Net Charge	0
Average Mass	1037.181
Monoisotopic Mass	1036.49058
SMILES	CCC/C=C\c1ccccc1/C=C/C(=O)N[C@@H]1C(=O)N(C)/C(=C/c2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C
InChI	InChI=1S/C54H68N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,28,31-33,39-42,46-47,63-65H,7-8,26-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10-,25-22+,43-28+/t32-,33+,39-,40+,41-,42-,46-,47-/m0/s1
InChIKey	BVVWVQZZLUNSNV-QMXPZCTJSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	DOI (10.1021/jo00053a032)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	WS9326A (CHEBI:210268) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide

Manual Xrefs	Databases
5293357	ChemSpider