EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:218409 - Trinulactone C

ChEBI IDCHEBI:218409
ChEBI NameTrinulactone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H46ClNO8
Net Charge0
Average Mass620.183
Monoisotopic Mass619.29120
SMILESCNc1ccc(Cl)cc1C(=O)OC[C@]1(C)[C@@H](O)CC[C@]2(C)C3C[C@H](OC)[C@@H](C)[C@H](C4=C(O)C(=O)O[C@@H]4OC)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C33H46ClNO8/c1-17-21(40-6)15-23-31(2)13-11-24(36)33(4,16-42-28(38)19-14-18(34)8-9-20(19)35-5)22(31)10-12-32(23,3)26(17)25-27(37)29(39)43-30(25)41-7/h8-9,14,17,21-24,26,30,35-37H,10-13,15-16H2,1-7H3/t17-,21+,22-,23?,24+,26-,30+,31+,32+,33+/m1/s1
InChIKeyJZAICWSWHDLFSV-DXKRQLRWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1177/1934578X1801301105)
ChEBI Ontology
Outgoing Relation(s)
Trinulactone C (CHEBI:218409) is a diterpene lactone (CHEBI:49193)
IUPAC Name 
[(1R,2S,4aR,6S,7S,8S,8aS,10aR)-2-hydroxy-8-[(2S)-4-hydroxy-2-methoxy-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