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CHEBI:214846 - Lyngbyabellin I

ChEBI IDCHEBI:214846
ChEBI NameLyngbyabellin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H55Cl2N3O12S2
Net Charge0
Average Mass880.907
Monoisotopic Mass879.26042
SMILESCCCC(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)OC[C@@H](O)c1nc(C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@H](c2nc(C(=O)OC)cs2)C(C)C)cs1)OC(C)=O
InChIInChI=1S/C38H55Cl2N3O12S2/c1-10-12-30(46)41-24(15-20(2)3)29(53-23(7)44)16-31(47)52-17-27(45)33-42-26(19-56-33)37(50)54-28(13-11-14-38(8,39)40)22(6)35(48)55-32(21(4)5)34-43-25(18-57-34)36(49)51-9/h18-22,24,27-29,32,45H,10-17H2,1-9H3,(H,41,46)/t22-,24-,27+,28-,29+,32-/m0/s1
InChIKeyYUYKAWWLMZGIMI-AVOCOOMJSA-N
Species of MetaboliteComponentSourceComments
Lyngbya majuscula (ncbitaxon:158786) - DOI (10.1016/j.tet.2005.09.036)
ChEBI Ontology
Outgoing Relation(s)
Lyngbyabellin I (CHEBI:214846) has functional parent hexacarboxylic acid (CHEBI:59359)
Lyngbyabellin I (CHEBI:214846) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(2S,3S)-7,7-dichloro-1-[(1S)-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1R)-2-[(3R,4S)-3-acetyloxy-4-(butanoylamino)-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
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9731750ChemSpider