ChEBI

CHEBI:68046 - rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate

ChEBI Name rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate ChEBI ID CHEBI:68046 Definition A natural product found in Hyattella species. Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C31H46NNaO7 Net Charge 0 Average Mass 567.68920 Monoisotopic Mass 567.31720 InChI InChI=1S/C31H47NO7.Na/c1-17(33)39-22-15-20-29(4)12-9-11-28(2,3)19(29)10-13-30(20,5)21-14-18(37-7)24-25(31(21,22)6)27(38-8)32(26(24)36)16-23(34)35;/h18-22,27H,9-16H2,1-8H3,(H,34,35);/q;+1/p-1/t18-,19+,20-,21+,22-,27+,29+,30-,31-;/m1./s1 InChIKey BBHAAZMOYFZRHO-YQLNDFCVSA-M SMILES [Na+].[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@@H](C[C@@]34[H])OC)C(=O)N(CC([O-])=O)[C@H]5OC)[C@@]1(C)CCCC2(C)C Metabolite of Species Details Hyattella (NCBI:txid436463) Frozen, lyophilized, macerated specimens were repeatedly extracted with CH2Cl2 and MeOH See: PubMed Roles Classification Biological Role(s): metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate ) View more via ChEBI Ontology ChEBI Ontology Outgoing rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate (CHEBI:68046) has role metabolite (CHEBI:25212) rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate (CHEBI:68046) is a organic molecular entity (CHEBI:50860) Citation Type Source 21341710 PubMed citation Europe PMC