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CHEBI:228913 - Terrestrosin D

ChEBI IDCHEBI:228913
ChEBI NameTerrestrosin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H80O23
Net Charge0
Average Mass1049.167
Monoisotopic Mass1048.50904
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1
InChIKeyIXUNZKARBRITGN-WDJYAXNWSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Terrestrosin D (CHEBI:228913) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
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