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CHEBI:70138 - Agminoside A

ChEBI IDCHEBI:70138
ChEBI NameAgminoside A
Stars
DefinitionA natural product found in Raspailia agminata.
Last Modified22 September 2014
DownloadsMolfile
FormulaC85H132O48
Net Charge0
Average Mass1921.943
Monoisotopic Mass1920.78881
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@@]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=2.0/5,6,5/[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]/1-2-3-4-5-5/a2-b1_a4-c1_c4-d1_d2-e1_e2-f1
InChIInChI=1S/C85H132O48/c1-15-30-53(31-28-26-24-22-20-18-16-17-19-21-23-25-27-29-32-108-34-60(79(106)107)114-45(7)92)122-81-72(132-84-76(120-51(13)98)73(117-48(10)95)68(115-46(8)93)57(126-84)37-111-42(4)89)66(105)67(54(33-86)123-81)129-83-77(121-52(14)99)75(119-50(12)97)70(59(128-83)39-113-44(6)91)130-85-78(74(118-49(11)96)69(116-47(9)94)58(127-85)38-112-43(5)90)133-82-71(64(103)62(101)56(125-82)36-110-41(3)88)131-80-65(104)63(102)61(100)55(124-80)35-109-40(2)87/h53-78,80-86,100-105H,15-39H2,1-14H3,(H,106,107)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,80+,81-,82+,83+,84+,85+/m1/s1
InChIKeyFPNUFLLDEBJXMU-YMZMBXSLSA-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 A (CHEBI:70138) has role metabolite (CHEBI:25212)
Agminoside A (CHEBI:70138) is a oligosaccharide (CHEBI:50699)
Citations