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CHEBI:519990 - 12-epi-scalarin

ChEBI IDCHEBI:519990
ChEBI Name12-epi-scalarin
Stars
ASCII Name12-epi-scalarin
DefinitionThe 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia.
Last Modified17 March 2014
DownloadsMolfile
FormulaC27H40O5
Net Charge0
Average Mass444.612
Monoisotopic Mass444.28757
SMILES[H][C@]12C[C@@H](OC(C)=O)[C@@]3(C)[C@@]([H])(CC=C4C(=O)O[C@@H](O)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C
InChIInChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1
InChIKeyVLFJWLVMFJQJEU-VUZQMFHASA-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-scalarin (CHEBI:519990) has role animal metabolite (CHEBI:75767)
12-epi-scalarin (CHEBI:519990) is a scalarane sesterterpenoid (CHEBI:59370)
Incoming Relation(s)
12-epi-19-O-methylscalarin (CHEBI:68037) has functional parent 12-epi-scalarin (CHEBI:519990)
12-epi-deoxoscalarin (CHEBI:68041) has functional parent 12-epi-scalarin (CHEBI:519990)
12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin (CHEBI:68038) has functional parent 12-epi-scalarin (CHEBI:519990)
12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin (CHEBI:68040) has functional parent 12-epi-scalarin (CHEBI:519990)
IUPAC Name 
(17a1R)-12β-acetoxy-17a1-hydroxy-4,4,8,17,17aβ-pentamethyl-17a-homo-5α-androst-16-ene-17,17a1-carbolactone
Synonym  Source
12-epi-scalarinChEMBL
Citations