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CHEBI:191997 - delta5-Demissine

ChEBI IDCHEBI:191997
ChEBI Namedelta5-Demissine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H81NO20
Net Charge0
Average Mass1016.185
Monoisotopic Mass1015.53519
SMILESCC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC43C)N2C1
InChIInChI=1S/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h6,20-21,23-48,52-63H,5,7-19H2,1-4H3
InChIKeyAGGQBLQYYGOWKY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
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)
delta5-Demissine (CHEBI:191997) is a steroid saponin (CHEBI:61655)
IUPAC Name 
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
HMDB0033029HMDB