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CHEBI:234163 - saponarioside A(1−)

ChEBI IDCHEBI:234163
ChEBI Namesaponarioside A(1−)
Stars
ASCII Namesaponarioside A(1-)
DefinitionMajor species at pH 7.3.
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC82H127O45
Net Charge-1
Average Mass1832.873
Monoisotopic Mass1831.76549
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O[C@@H]4O[C@H](C)[C@H](O[C@@H]5O[C@H](C)[C@@H](OC(C)=O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H]4O)[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@]1(C)C=O
InChIInChI=1S/C82H128O45/c1-27-57(119-70-55(104)60(36(89)25-112-70)121-67-48(97)42(91)33(86)22-109-67)47(96)52(101)71(113-27)125-64-53(102)58(120-73-56(105)62(59(29(3)114-73)116-30(4)85)123-69-50(99)44(93)35(88)24-111-69)28(2)115-74(64)127-76(108)82-18-17-77(5,6)19-32(82)31-11-12-39-78(7)15-14-41(79(8,26-84)38(78)13-16-80(39,9)81(31,10)20-40(82)90)118-75-65(126-72-51(100)46(95)45(94)37(21-83)117-72)61(54(103)63(124-75)66(106)107)122-68-49(98)43(92)34(87)23-110-68/h11,26-29,32-65,67-75,83,86-105H,12-25H2,1-10H3,(H,106,107)/p-1/t27-,28+,29+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63-,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75+,78-,79-,80+,81+,82+/m0/s1
InChIKeyLHFTZXBOKDXUHD-TURLHAQUSA-M
ChEBI Ontology
Outgoing Relation(s)
saponarioside A(1−) (CHEBI:234163) is a monocarboxylic acid anion (CHEBI:35757)
Synonyms  Source
3-O-{β-D-Xyl-(1→3)-[β-D-Gal-(1→2)]-β-D-GlcA}-quillaic acid {β-D-Xyl-(1→3)-β-D-Xyl-(1→4)-α-L-Rha-(1→2)-[β-D-Xyl-(1→3)-β-D-Qui4OAc-(1→4)]-β-D-Fuc} esterSUBMITTER
3-O-{β-D-Xylp-(1→3)-[β-D-Galp-(1→2)]-β-D-GlcpA}-quillaic acid {β-D-Xylp-(1→3)-β-D-Xylp-(1→4)-α-L-Rhap-(1→2)-[β-D-Xylp-(1→3)-β-D-Quip4OAc-(1→4)]-β-D-Fucp} esterSUBMITTER
3-O-{β-D-xylopyranosyl-(1→3)-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranuronosyl}-quillaic acid {β-D-xylopyranosyl-(1→3)-β-D-xylopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)-4-O-acetyl-β-D-quinovopyranosyl-(1→4)]-β-D-fucopyranosyl} esterSUBMITTER
Citations