CHEBI:69890 - (3S,4aR,5S)-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

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ChEBI Name (3S,4aR,5S)-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 ID CHEBI:69890
Definition A natural product found in Pittocaulon velatum.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C21H32O7
Net Charge 0
Average Mass 396.47460
Monoisotopic Mass 396.21480
InChI InChI=1S/C21H32O7/c1-11(10-27-20-19(26)18(25)17(24)16(9-22)28-20)14-8-21(3)12(2)5-4-6-13(21)7-15(14)23/h7,10,12,14,16-20,22,24-26H,4-6,8-9H2,1-3H3/b11-10+/t12-,14-,16+,17+,18-,19+,20+,21+/m0/s1
InChIKey XLIFCYLFFHWALC-DOYAZJPHSA-N
SMILES C[C@H]1CCCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Metabolite of Species Details
Pittocaulon velatum (IPNI:238587-1) Found in stem (BTO:0001300). Methanol extract of dried and ground stems See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via (3S,4aR,5S)-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 )
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ChEBI Ontology
Outgoing (3S,4aR,5S)-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:69890) has role metabolite (CHEBI:25212)
(3S,4aR,5S)-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:69890) is a terpene glycoside (CHEBI:61777)
Citation Waiting for Citations Type Source
21661732 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:sesquiterpenoid(CHEBI:26658); ISA:hexose(CHEBI:18133); ISA:glycoside(CHEBI:24400); ISA:oxanes(CHEBI:46942); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:polyol(CHEBI:26191); ISA:secondary alcohol(CHEBI:35681); ISA:cyclic ketone(CHEBI:3992); ISA:acetal(CHEBI:59769); ISA:primary alcohol(CHEBI:15734);