CHEBI:211698 - Tiancilactone C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tiancilactone C
ChEBI ID CHEBI:211698
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C32H44ClNO8
Net Charge 0
Average Mass 606.150
Monoisotopic Mass 605.27555
InChI InChI=1S/C32H44ClNO8/c1-16-20(40-6)14-22-30(2)12-10-23(41-27(37)18-13-17(33)7-8-19(18)34-5)32(4,15-35)21(30)9-11-31(22,3)25(16)24-26(36)29(39)42-28(24)38/h7-8,13,16,20-23,25,28,34-36,38H,9-12,14-15H2,1-6H3/t16-,20+,21-,22-,23+,25-,28?,30+,31+,32+/m1/s1
InChIKey XZYJCSZXESVCAB-WFNNRHMCSA-N
SMILES ClC1=CC(=C(NC)C=C1)C(=O)O[C@@H]2[C@]([C@H]3[C@]([C@@H]4[C@]([C@@H](C5=C(O)C(=O)OC5O)[C@H](C)[C@H](C4)OC)(C)CC3)(C)CC2)(CO)C
Metabolite of Species Details
Streptomycesspecies CB03234 (NCBI:txid1703937) See: PubMed
ChEBI Ontology
Outgoing Tiancilactone C (CHEBI:211698) is a diterpene lactone (CHEBI:49193)
IUPAC Name
[(1R,2S,4aR,4bR,6S,7S,8S,8aS,10aR)-8-(2,4-dihydroxy-5-oxo-2H-uran-3-yl)-1-(hydroxymethyl)-6-methoxy-1,4a,7,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-2-yl] 5-chloro-2-(methylamino)benzoate