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CHEBI:70137 - smenospongines C

ChEBI IDCHEBI:70137
ChEBI Namesmenospongines C
Stars
DefinitionA sesquiterpenoid isolated from the marine sponge Dactylospongia elegans.
Last Modified6 June 2016
DownloadsMolfile
FormulaC24H33NO5
Net Charge0
Average Mass415.530
Monoisotopic Mass415.23587
SMILES[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC(=O)O)C1=O
InChIInChI=1S/C24H33NO5/c1-14-6-5-7-19-23(14,3)10-8-15(2)24(19,4)13-16-21(29)17(12-18(26)22(16)30)25-11-9-20(27)28/h12,15,19,25,30H,1,5-11,13H2,2-4H3,(H,27,28)/t15-,19+,23+,24+/m0/s1
InChIKeyADOWBZYFYUOPDL-ZZWUPXSGSA-N
Species of MetaboliteComponentSourceComments
Dactylospongia elegans (ncbitaxon:1162779) - PubMed (21155589) Methanolic extract of freeze-dried sponge material
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
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)
smenospongines C (CHEBI:70137) has role animal metabolite (CHEBI:75767)
smenospongines C (CHEBI:70137) has role marine metabolite (CHEBI:76507)
smenospongines C (CHEBI:70137) is a enol (CHEBI:33823)
smenospongines C (CHEBI:70137) is a monocarboxylic acid (CHEBI:25384)
smenospongines C (CHEBI:70137) is a monohydroxy-1,4-benzoquinones (CHEBI:67273)
smenospongines C (CHEBI:70137) is a sesquiterpenoid (CHEBI:26658)
smenospongines C (CHEBI:70137) is a β-amino acid (CHEBI:33706)
IUPAC Name 
N-(4-hydroxy-3,6-dioxo-5-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-1,4-dien-1-yl)-β-alanine
Registry NumbersSources
Reaxys:21223295Reaxys
Citations