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CHEBI:70140 - Agminoside C

ChEBI IDCHEBI:70140
ChEBI NameAgminoside C
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]2OC(C)=O)[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=2.0/5,6,5/[a2122h-1b_1-5_1*OC^RCCCCCCCCCCCCCCCCOCC^RCO/23=O/22O/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/C83H130O47/c1-14-29-51(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-106-33-52(97)77(104)105)119-79-70(129-82-74(117-49(12)95)71(114-46(9)92)66(112-44(7)90)56(123-82)36-109-41(4)87)64(103)65(53(32-84)120-79)126-81-75(118-50(13)96)73(116-48(11)94)68(58(125-81)38-111-43(6)89)127-83-76(72(115-47(10)93)67(113-45(8)91)57(124-83)37-110-42(5)88)130-80-69(62(101)60(99)55(122-80)35-108-40(3)86)128-78-63(102)61(100)59(98)54(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
InChIKeyGEUWMFGUPMBBEC-OXJRRYGVSA-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 C (CHEBI:70140) has role metabolite (CHEBI:25212)
Agminoside C (CHEBI:70140) is a oligosaccharide (CHEBI:50699)
Citations