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CHEBI:69891 - (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one

ChEBI IDCHEBI:69891
ChEBI Name(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Stars
DefinitionA natural product found in Pittocaulon velatum.
Last Modified22 September 2014
DownloadsMolfile
FormulaC21H32O8
Net Charge0
Average Mass412.479
Monoisotopic Mass412.20972
SMILESC/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C
InChIInChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)12-7-21(3)11(2)4-5-14(23)13(21)6-15(12)24/h6,9,11-12,14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,12-,14+,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyZUXDAUFWFOCRLZ-LBZWAWMTSA-N
Species of MetaboliteComponentSourceComments
Pittocaulon velatum (IPNI:238587-1)
stem (BTO:0001300) PubMed (21661732) Methanol extract of dried and ground stems and roots
root (BTO:0001188) PubMed (21661732) Methanol extract of dried and ground stems and roots
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)
(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one (CHEBI:69891) has role metabolite (CHEBI:25212)
(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one (CHEBI:69891) is a terpene glycoside (CHEBI:61777)
Citations