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CHEBI:204375 - Lyngbyabellin J

ChEBI IDCHEBI:204375
ChEBI NameLyngbyabellin J
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H51Cl2N3O12S2
Net Charge0
Average Mass864.864
Monoisotopic Mass863.22912
SMILESCCCC(=O)N[C@@H](C(C)C)[C@@H](CC(=O)O[C@@H]1COC(=O)c2csc(n2)[C@@H]([C@@](C)(O)CC)OC(=O)[C@@H](C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc1n2)OC(C)=O
InChIInChI=1S/C37H51Cl2N3O12S2/c1-9-12-27(44)42-29(19(3)4)25(51-21(6)43)15-28(45)52-26-16-50-34(47)22-17-56-32(41-22)30(36(7,49)10-2)54-33(46)20(5)24(13-11-14-37(8,38)39)53-35(48)23-18-55-31(26)40-23/h17-20,24-26,29-30,49H,9-16H2,1-8H3,(H,42,44)/t20-,24-,25+,26+,29-,30-,36-/m0/s1
InChIKeyPJUBBMCDPRNVHH-BQOOCNCZSA-N
Species of MetaboliteComponentSourceComments
Moorena bouillonii (ncbitaxon:207920) - PubMed (20704304)
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 J (CHEBI:204375) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(5R,12S,13S,16R)-12-(4,4-dichloropentyl)-16-[(2S)-2-hydroxybutan-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)-5-methylhexanoate
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25050783ChemSpider