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CHEBI:192977 - prespatane

ChEBI IDCHEBI:192977
ChEBI Nameprespatane
Stars
DefinitionA carbotricyclic compound that is decahydrocyclobuta[1,2-a:3,4-a']dicyclopentene substituted by prop-1-en-2-yl, methyl and methyl groups at positions 1, 3a and 6, respectively (the 1S,3aS,3bR,6S,6aS,6bS-stereoisomer). It is a sesquiterpene initially isolated from the tropical marine sponge Cymbastela hooperi.
Last Modified22 August 2022
SubmitterTereza Calounova
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILES[H][C@@]12CC[C@H](C)[C@]1([H])[C@@]1([H])[C@@H](C(=C)C)CC[C@@]21C
InChIInChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14+,15-/m0/s1
InChIKeyKZVOHANKAKKFOK-MTWVNVMRSA-N
Species of MetaboliteComponentSourceComments
Ptychanthus striatus (ncbitaxon:203655) cell culture (BTO:0000214) PubMed (26300167)
Magnolia officinalis (ncbitaxon:85864) bark (BTO:0001301) PubMed (34159200)
Cymbastela hooperi (WORMS:165531) - DOI (10.1021/jo970015o)
Roles Classification
Biological Roles:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
ChEBI Ontology
Outgoing Relation(s)
prespatane (CHEBI:192977) has role animal metabolite (CHEBI:75767)
prespatane (CHEBI:192977) has role marine metabolite (CHEBI:76507)
prespatane (CHEBI:192977) has role plant metabolite (CHEBI:76924)
prespatane (CHEBI:192977) is a carbotricyclic compound (CHEBI:38032)
prespatane (CHEBI:192977) is a sesquiterpene (CHEBI:35189)
IUPAC Name 
(1S,3aS,3bR,6S,6aS,6bS)-3a,6-dimethyl-1-(prop-1-en-2-yl)decahydrocyclobuta[1,2-a:3,4-a']dicyclopentene
Citations