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

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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
ChEBI ID CHEBI:69891
Definition A natural product found in Pittocaulon velatum.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C21H32O8
Net Charge 0
Average Mass 412.47400
Monoisotopic Mass 412.20972
InChI InChI=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
InChIKey ZUXDAUFWFOCRLZ-LBZWAWMTSA-N
SMILES C[C@H]1CC[C@@H](O)C2=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 and roots See: PubMed
Pittocaulon velatum (IPNI:238587-1) Found in root (BTO:0001188). Methanol extract of dried and ground stems and roots 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,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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (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)
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:organic hydroxy compound(CHEBI:33822); ISA:cyclic ketone(CHEBI:3992); ISA:acetal(CHEBI:59769); ISA:primary alcohol(CHEBI:15734);