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CHEBI:69562 - lobophytumin D

ChEBI IDCHEBI:69562
ChEBI Namelobophytumin D
Stars
DefinitionA diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum.
Last Modified7 September 2017
DownloadsMolfile
FormulaC20H32
Net Charge0
Average Mass272.476
Monoisotopic Mass272.25040
SMILES[H][C@@]12C[C@@H](C(=C)CCC=C(C)C)CC[C@@]1(C)CCC=C2C
InChIInChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,10,18-19H,3,6-7,9,11-14H2,1-2,4-5H3/t18-,19-,20+/m0/s1
InChIKeyMVDYCHZUKVXVBG-SLFFLAALSA-N
Species of MetaboliteComponentSourceComments
Lobophytum cristatum (WORMS:288778) - PubMed (21954851) small frozen pieces of sample were extracted with acetone.
Roles Classification
Biological Role:
coral metabolite  Any animal metabolite produced during a metabolic reaction in corals (marine invertebrates).
ChEBI Ontology
Outgoing Relation(s)
lobophytumin D (CHEBI:69562) has role coral metabolite (CHEBI:76498)
lobophytumin D (CHEBI:69562) is a carbobicyclic compound (CHEBI:36785)
lobophytumin D (CHEBI:69562) is a diterpenoid (CHEBI:23849)
lobophytumin D (CHEBI:69562) is a octahydronaphthalenes (CHEBI:138397)
IUPAC Name 
(2S,4aR,8aR)-4a,8-dimethyl-2-(6-methylhepta-1,5-dien-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Registry NumbersSources
Reaxys:21975505Reaxys
Citations