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CHEBI:211711 - Tiancilactone E

Default Structure
ChEBI IDCHEBI:211711
ChEBI NameTiancilactone E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H51ClN2O8
Net Charge0
Average Mass663.252
Monoisotopic Mass662.33339
SMILESCNc1ccc(Cl)cc1C(=O)OC[C@@]1(C)[C@@H]2CC[C@@]3(C)[C@H](C[C@H](OC)[C@@H](C)[C@@H]3C3=C(O)C(=O)O[C@H]3N(C)CCO)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C35H51ClN2O8/c1-19-23(44-7)17-25-33(2)13-11-26(40)35(4,18-45-31(42)21-16-20(36)8-9-22(21)37-5)24(33)10-12-34(25,3)28(19)27-29(41)32(43)46-30(27)38(6)14-15-39/h8-9,16,19,23-26,28,30,37,39-41H,10-15,17-18H2,1-7H3/t19-,23+,24-,25-,26+,28-,30-,33+,34+,35+/m1/s1
InChIKeyXUTITWMLZFXDCT-IOBQCEMOSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies CB03234 (ncbitaxon:1703937) - PubMed (29806086)
ChEBI Ontology
Outgoing Relation(s)
Tiancilactone E (CHEBI:211711) is a diterpene lactone (CHEBI:49193)
IUPAC Name 
[(1R,2S,4aR,4bR,6S,7S,8S,8aS,10aR)-2-hydroxy-8-[(2R)-4-hydroxy-2-[2-hydroxyethyl(methyl)amino]-5-oxo-2H-uran-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate