CHEBI:68388 - methyl spongoate

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ChEBI Name methyl spongoate
ChEBI ID CHEBI:68388
Definition A steroid ester that is methyl (5α)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H44O3
Net Charge 0
Average Mass 428.64720
Monoisotopic Mass 428.32905
InChI InChI=1S/C28H44O3/c1-18(2)7-6-8-22(26(30)31-5)24-12-11-23-21-10-9-19-17-20(29)13-15-27(19,3)25(21)14-16-28(23,24)4/h13,15,18-19,21-25H,6-12,14,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,27-,28-/m0/s1
InChIKey LTTLIRHGLXHJJP-CNMDJWEVSA-N
SMILES [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@H](CCCC(C)C)C(=O)OC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2
Metabolite of Species Details
Dendronephthya studeri (WORMS:289144) Diethylether soluble extract of frozen soft coral See: PubMed
Roles Classification
Biological Role(s): coral metabolite
Any animal metabolite produced during a metabolic reaction in corals (marine invertebrates).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing methyl spongoate (CHEBI:68388) has parent hydride 5α-cholestane (CHEBI:35515)
methyl spongoate (CHEBI:68388) has role coral metabolite (CHEBI:76498)
methyl spongoate (CHEBI:68388) is a 3-oxo-Δ1 steroid (CHEBI:20156)
methyl spongoate (CHEBI:68388) is a cholestanoid (CHEBI:50401)
methyl spongoate (CHEBI:68388) is a steroid ester (CHEBI:47880)
IUPAC Name
methyl (5α)-3-oxocholest-1-en-21-oate
Synonym Source
cholest-1-en-3-on-20(R)-oic acid methyl ester ChEBI
Registry Number Type Source
11040719 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21192715 PubMed citation Europe PMC
Last Modified
29 January 2014