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CHEBI:205503 - Lyngbyabellin E

ChEBI IDCHEBI:205503
ChEBI NameLyngbyabellin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H51Cl2N3O12S2
Net Charge0
Average Mass864.864
Monoisotopic Mass863.22912
SMILESCCCC(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)O[C@@H]1COC(=O)c2csc(n2)[C@H](C(C)(C)O)OC(=O)[C@@H](C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2)OC(C)=O
InChIInChI=1S/C37H51Cl2N3O12S2/c1-9-11-28(44)40-22(14-19(2)3)26(51-21(5)43)15-29(45)52-27-16-50-34(47)23-17-56-32(42-23)30(36(6,7)49)54-33(46)20(4)25(12-10-13-37(8,38)39)53-35(48)24-18-55-31(27)41-24/h17-20,22,25-27,30,49H,9-16H2,1-8H3,(H,40,44)/t20-,22-,25-,26+,27+,30+/m0/s1
InChIKeyUQKCUAHEIXPDOS-GCKMHMQYSA-N
Species of MetaboliteComponentSourceComments
Lyngbya majuscula (ncbitaxon:158786) - DOI (10.1016/j.tet.2005.09.036)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Lyngbyabellin E (CHEBI:205503) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] (3R,4S)-3-acetyloxy-4-(butanoylamino)-6-methylheptanoate
Manual XrefsDatabases
9796795ChemSpider