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CHEBI:70142 - Agminoside E

ChEBI IDCHEBI:70142
ChEBI NameAgminoside E
Stars
DefinitionA natural product found in Raspailia agminata.
Last Modified22 September 2014
DownloadsMolfile
FormulaC77H120O42
Net Charge0
Average Mass1717.765
Monoisotopic Mass1716.72542
SMILES[H][C@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(=O)O)O[C@H](CO)[C@@]([H])(O[C@@H]2O[C@H](COC(C)=O)[C@@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3([H])O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1O
WURCSWURCS=2.0/5,5,4/[a2122h-1b_1-5_1*OC^RCCCCCCCCCCCCCCCCOCC^RCO/23=O/22OCC/27=O/3CCC][a2122h-1b_1-5_2*OCC/3=O_3*OCC/3=O_4*OCC/3=O_6*OCC/3=O][a2122h-1b_1-5_2*OCC/3=O_3*OCC/3=O_6*OCC/3=O][a2122h-1b_1-5_3*OCC/3=O_4*OCC/3=O_6*OCC/3=O][a2122h-1b_1-5_6*OCC/3=O]/1-2-3-4-5/a2-b1_a4-c1_c4-d1_d2-e1
InChIInChI=1S/C77H120O42/c1-14-29-50(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-97-33-56(72(95)96)102-42(6)83)110-74-65(118-76-69(108-48(12)89)66(105-45(9)86)62(103-43(7)84)53(113-76)35-99-39(3)80)60(94)61(51(32-78)111-74)116-75-70(109-49(13)90)68(107-47(11)88)64(55(115-75)37-101-41(5)82)117-77-71(119-73-59(93)58(92)57(91)52(112-73)34-98-38(2)79)67(106-46(10)87)63(104-44(8)85)54(114-77)36-100-40(4)81/h50-71,73-78,91-94H,14-37H2,1-13H3,(H,95,96)/t50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60+,61-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,73+,74-,75+,76+,77+/m1/s1
InChIKeyDXDVXLLFEFFVGF-XVHRNKFMSA-N
Species of MetaboliteComponentSourceComments
Raspailia agminata (WORMS:168106) - PubMed (21087018) Methanolic extract of macerated sponge
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)
Agminoside E (CHEBI:70142) has role metabolite (CHEBI:25212)
Agminoside E (CHEBI:70142) is a oligosaccharide (CHEBI:50699)
Citations