Oscillapeptin (CHEBI:206942)

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CHEBI:206942 - Oscillapeptin

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ChEBI ID	CHEBI:206942
ChEBI Name	Oscillapeptin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C56H77N7O18S
Net Charge	0
Average Mass	1168.330
Monoisotopic Mass	1167.50458
SMILES	CCC(C)[C@@H]1NC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)CC)N2C(=O)C(CCC2O)NC(=O)C(CCc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)C(CCc2ccc(O)cc2)NC(=O)C(COS(=O)(=O)O)OC)[C@@H](C)OC1=O
InChI	InChI=1S/C56H77N7O18S/c1-9-31(3)46-56(74)81-33(5)47(61-50(68)41(26-18-35-13-21-38(65)22-14-35)57-52(70)44(79-8)30-80-82(75,76)77)53(71)58-40(25-17-34-11-19-37(64)20-12-34)49(67)59-42-27-28-45(66)63(54(42)72)48(32(4)10-2)55(73)62(6)43(51(69)60-46)29-36-15-23-39(78-7)24-16-36/h11-16,19-24,31-33,40-48,64-66H,9-10,17-18,25-30H2,1-8H3,(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)(H,75,76,77)/t31?,32?,33-,40?,41?,42?,43?,44?,45?,46+,47+,48+/m1/s1
InChIKey	MPCIPLGLKBYIIR-DZLWNQSUSA-N

Species of Metabolite	Component	Source	Comments
Planktothrix agardhii NIES-204 (ncbitaxon:282423)	-	DOI (10.1016/0040-4039(95)00980-Q)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Oscillapeptin (CHEBI:206942) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
[3-[[1-[[(2S,8S,11R,12S)-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate

Manual Xrefs	Databases
10475595	ChemSpider