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CHEBI:70139 - Agminoside B

ChEBI IDCHEBI:70139
ChEBI NameAgminoside B
Stars
DefinitionA natural product found in Raspailia agminata.
Last Modified22 September 2014
DownloadsMolfile
FormulaC83H130O47
Net Charge0
Average Mass1879.906
Monoisotopic Mass1878.77824
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](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=2.0/4,6,5/[a2122h-1b_1-5_1*OC^RCCCCCCCCCCCCCCCCOCC^RCO/23=O/22OCC/27=O/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/C83H130O47/c1-14-29-51(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-106-33-58(77(104)105)112-44(7)90)119-80-72(129-79-65(103)70(115-47(10)93)67(113-45(8)91)55(123-79)36-109-41(4)87)64(102)66(52(32-84)120-80)126-82-75(118-50(13)96)74(117-49(12)95)69(57(125-82)38-111-43(6)89)127-83-76(73(116-48(11)94)68(114-46(9)92)56(124-83)37-110-42(5)88)130-81-71(62(100)60(98)54(122-81)35-108-40(3)86)128-78-63(101)61(99)59(97)53(121-78)34-107-39(2)85/h51-76,78-84,97-103H,14-38H2,1-13H3,(H,104,105)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,78+,79+,80-,81+,82+,83+/m1/s1
InChIKeyHQHWXYHGCAUTOG-ZEMMNMBOSA-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 B (CHEBI:70139) has role metabolite (CHEBI:25212)
Agminoside B (CHEBI:70139) is a oligosaccharide (CHEBI:50699)
Citations