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CHEBI:211705 - Tiancilactone D

ChEBI IDCHEBI:211705
ChEBI NameTiancilactone D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC34H49ClN2O8
Net Charge0
Average Mass649.225
Monoisotopic Mass648.31774
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]3NCCO)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C34H49ClN2O8/c1-18-22(43-6)16-24-32(2)12-10-25(39)34(4,17-44-30(41)20-15-19(35)7-8-21(20)36-5)23(32)9-11-33(24,3)27(18)26-28(40)31(42)45-29(26)37-13-14-38/h7-8,15,18,22-25,27,29,36-40H,9-14,16-17H2,1-6H3/t18-,22+,23-,24-,25+,27-,29-,32+,33+,34+/m1/s1
InChIKeyQJEJLWMIUCXQMB-CUPJTLKFSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies CB03234 (ncbitaxon:1703937) - PubMed (29806086)
ChEBI Ontology
Outgoing Relation(s)
Tiancilactone D (CHEBI:211705) 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-hydroxyethylamino)-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