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CHEBI:68871 - rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide

ChEBI IDCHEBI:68871
ChEBI Namerel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide
Stars
ASCII Namerel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide
DefinitionA cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus.
Last Modified30 September 2013
DownloadsMolfile
FormulaC20H30O5
Net Charge0
Average Mass350.455
Monoisotopic Mass350.20932
SMILES[H][C@]12C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@@H](O)C(=C)C1)C(=O)O2
InChIInChI=1S/C20H30O5/c1-13(2)20(24)8-5-15-12-16(25-18(15)22)11-14(3)17(21)6-7-19(4,23)9-10-20/h9-10,12-13,16-17,21,23-24H,3,5-8,11H2,1-2,4H3/b10-9+/t16-,17-,19+,20-/m1/s1
InChIKeyLOIIZBXZZSSECJ-CLUKBVHOSA-N
Species of MetaboliteComponentSourceComments
Croton gratissimus (ncbitaxon:316784) leaf (BTO:0000713) PubMed (22032651) Combined hexane,methylene chloride,ethyl acetate and methanol extract of Ground leaves
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)
rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide (CHEBI:68871) has role metabolite (CHEBI:25212)
rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide (CHEBI:68871) is a cembrane diterpenoid (CHEBI:60687)
rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide (CHEBI:68871) is a diterpene lactone (CHEBI:49193)
rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide (CHEBI:68871) is a macrocycle (CHEBI:51026)
rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide (CHEBI:68871) is a triol (CHEBI:27136)
IUPAC Name 
(+)-(4S*,5E,7S*,10R*,13R*)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
Citations