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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

Default Structure
ChEBI IDCHEBI:68046
ChEBI Namerel-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
Stars
DefinitionA natural product found in Hyattella species.
DownloadsMolfile
FormulaC31H46NO7.Na
Net Charge0
Average Mass567.699
Monoisotopic Mass567.31720
SMILES[H][C@]12C[C@@H](OC(C)=O)[C@]3(C)C4=C(C(=O)N(CC(=O)[O-])[C@H]4OC)[C@H](OC)C[C@@]3([H])[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C.[Na+]
InChIInChI=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
InChIKeyBBHAAZMOYFZRHO-YQLNDFCVSA-M
Species of MetaboliteComponentSourceComments
Hyattella (ncbitaxon:436463) - PubMed (21341710) Frozen, lyophilized, macerated specimens were repeatedly extracted with CH2Cl2 and MeOH
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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)
Citations