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CHEBI:68037 - 12-epi-19-O-methylscalarin

ChEBI IDCHEBI:68037
ChEBI Name12-epi-19-O-methylscalarin
Stars
ASCII Name12-epi-19-O-methylscalarin
DefinitionA scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species.
Last Modified17 March 2014
DownloadsMolfile
FormulaC28H42O5
Net Charge0
Average Mass458.639
Monoisotopic Mass458.30322
SMILES[H][C@]12C[C@@H](OC(C)=O)[C@@]3(C)[C@@]([H])(CC=C4C(=O)O[C@@H](OC)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C
InChIInChI=1S/C28H42O5/c1-16(29)32-21-15-20-26(4)13-8-12-25(2,3)18(26)11-14-27(20,5)19-10-9-17-22(28(19,21)6)24(31-7)33-23(17)30/h9,18-22,24H,8,10-15H2,1-7H3/t18-,19-,20+,21+,22+,24+,26-,27-,28+/m0/s1
InChIKeyUZTVCYOWDJHTOU-QLFGBWBRSA-N
Species of MetaboliteComponentSourceComments
Hyattella (ncbitaxon:436463) - PubMed (21341710) Frozen, lyophilized, macerated specimens were repeatedly extracted with CH2Cl2 and MeOH
Roles Classification
Biological Role:
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)
12-epi-19-O-methylscalarin (CHEBI:68037) has functional parent 12-epi-scalarin (CHEBI:519990)
12-epi-19-O-methylscalarin (CHEBI:68037) has role animal metabolite (CHEBI:75767)
12-epi-19-O-methylscalarin (CHEBI:68037) is a acetate ester (CHEBI:47622)
12-epi-19-O-methylscalarin (CHEBI:68037) is a organic heteropentacyclic compound (CHEBI:38164)
12-epi-19-O-methylscalarin (CHEBI:68037) is a scalarane sesterterpenoid (CHEBI:59370)
12-epi-19-O-methylscalarin (CHEBI:68037) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate
Registry NumbersSources
Reaxys:15815955Reaxys
Citations