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CHEBI:68864 - rel-(−)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide

ChEBI IDCHEBI:68864
ChEBI Namerel-(−)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide
Stars
ASCII Namerel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide
DefinitionA cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus.
Last Modified30 September 2013
DownloadsMolfile
FormulaC21H32O4
Net Charge0
Average Mass348.483
Monoisotopic Mass348.23006
SMILES[H][C@]12C=C(CC[C@](O)(C(C)C)/C=C/[C@](C)(OC)CC/C=C(\C)C1)C(=O)O2
InChIInChI=1S/C21H32O4/c1-15(2)21(23)10-8-17-14-18(25-19(17)22)13-16(3)7-6-9-20(4,24-5)11-12-21/h7,11-12,14-15,18,23H,6,8-10,13H2,1-5H3/b12-11+,16-7+/t18-,20-,21-/m1/s1
InChIKeySNVXMOVBQLWNPN-ATPCUWRTSA-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,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide (CHEBI:68864) has role metabolite (CHEBI:25212)
rel-(−)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide (CHEBI:68864) is a cembrane diterpenoid (CHEBI:60687)
rel-(−)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide (CHEBI:68864) is a diterpene lactone (CHEBI:49193)
rel-(−)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide (CHEBI:68864) is a ether (CHEBI:25698)
rel-(−)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide (CHEBI:68864) is a macrocycle (CHEBI:51026)
rel-(−)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide (CHEBI:68864) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(4S*,5E,7R*,10E,13R*)-4-hydroxy-7-methoxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
Citations