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CHEBI:215623 - Lyngbyabellin H

ChEBI IDCHEBI:215623
ChEBI NameLyngbyabellin H
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H51Cl2N3O11S2
Net Charge0
Average Mass848.865
Monoisotopic Mass847.23421
SMILESCCCC(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)O[C@@H]1COC(=O)c2csc(n2)[C@H](C(C)C)OC(=O)[C@@H](C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2)OC(C)=O
InChIInChI=1S/C37H51Cl2N3O11S2/c1-9-11-29(44)40-23(14-19(2)3)27(50-22(7)43)15-30(45)51-28-16-49-35(47)24-17-55-33(42-24)31(20(4)5)53-34(46)21(6)26(12-10-13-37(8,38)39)52-36(48)25-18-54-32(28)41-25/h17-21,23,26-28,31H,9-16H2,1-8H3,(H,40,44)/t21-,23-,26-,27+,28+,31-/m0/s1
InChIKeyITOVGLCUPKAIBT-YORCCMEASA-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 H (CHEBI:215623) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-13-methyl-2,10,14-trioxo-16-propan-2-yl-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
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9760738ChemSpider