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CHEBI:70141 - Agminoside D

ChEBI IDCHEBI:70141
ChEBI NameAgminoside D
Stars
DefinitionA natural product found in Raspailia agminata.
Last Modified22 September 2014
DownloadsMolfile
FormulaC81H128O46
Net Charge0
Average Mass1837.869
Monoisotopic Mass1836.76768
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]2O)[C@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](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=2.0/4,6,5/[a2122h-1b_1-5_1*OC^RCCCCCCCCCCCCCCCCOCC^RCO/23=O/22O/3CCC][a2122h-1b_1-5_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_6*OCC/3=O]/1-2-3-2-4-4/a2-b1_a4-c1_c4-d1_d2-e1_e2-f1
InChIInChI=1S/C81H128O46/c1-13-28-49(29-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-104-32-50(94)75(102)103)116-78-70(126-77-63(101)68(112-45(9)90)65(110-43(7)88)54(120-77)35-107-40(4)85)62(100)64(51(31-82)117-78)123-80-73(115-48(12)93)72(114-47(11)92)67(56(122-80)37-109-42(6)87)124-81-74(71(113-46(10)91)66(111-44(8)89)55(121-81)36-108-41(5)86)127-79-69(60(98)58(96)53(119-79)34-106-39(3)84)125-76-61(99)59(97)57(95)52(118-76)33-105-38(2)83/h49-74,76-82,94-101H,13-37H2,1-12H3,(H,102,103)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,76+,77+,78-,79+,80+,81+/m1/s1
InChIKeyWMBHNFQATWFKSM-CYDXBEINSA-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 D (CHEBI:70141) has role metabolite (CHEBI:25212)
Agminoside D (CHEBI:70141) is a oligosaccharide (CHEBI:50699)
Citations