Cryptophycin-50 (CHEBI:212683)

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CHEBI:212683 - Cryptophycin-50

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ChEBI ID	CHEBI:212683
ChEBI Name	Cryptophycin-50
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C34H41ClN2O8
Net Charge	0
Average Mass	641.161
Monoisotopic Mass	640.25514
SMILES	CCC[C@@H]1OC(=O)[C@H](C)CNC(=O)[C@@H](Cc2ccc(OC)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
InChI	InChI=1S/C34H41ClN2O8/c1-5-10-28-34(41)43-26(21(3)30-31(45-30)23-11-7-6-8-12-23)13-9-14-29(38)37-25(32(39)36-19-20(2)33(40)44-28)18-22-15-16-27(42-4)24(35)17-22/h6-9,11-12,14-17,20-21,25-26,28,30-31H,5,10,13,18-19H2,1-4H3,(H,36,39)(H,37,38)/b14-9+/t20-,21+,25-,26+,28+,30-,31-/m1/s1
InChIKey	KBYSXVZAIWIWEC-WOFDPGDDSA-N

Species of Metabolite	Component	Source	Comments
Nostoc (ncbitaxon:1177)	-	DOI (10.1021/ja00154a002)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Cryptophycin-50 (CHEBI:212683) is a peptide (CHEBI:16670)

IUPAC Name
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-3-propyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Manual Xrefs	Databases
8898136	ChemSpider