CHEBI:191660 - Assamsaponin F

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Assamsaponin F
ChEBI ID CHEBI:191660
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C62H94O29
Net Charge 0
Average Mass 1303.405
Monoisotopic Mass 1302.58808
InChI InChI=1S/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(70)30(69)22-81-55)89-53-42(75)40(73)38(71)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,66,69-77H,13-22,24H2,1-10H3,(H,78,79)/b25-11-/t29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,58-,59-,60+,61+,62-/m0/s1
InChIKey BJFNIGZQPQQAFL-UTPDYZQNSA-N
SMILES O([C@H]1[C@@]2([C@](C=3[C@]([C@]4([C@@]([C@@]5([C@@](CC4)([C@]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H]6O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO)C(O)=O)CC5)(C)C=O)[H])C)(CC3)[H])C)(C1)C)(CC([C@@H](OC(=O)/C(/C)=C\C)[C@@H]2OC(=O)C)(C)C)[H])CO)C(=O)C
Metabolite of Species Details
Solanum tuberosum (NCBI:txid4113) Found in leaf (BTO:0000713). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Assamsaponin F (CHEBI:191660) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-diacetyloxy-4-ormyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Manual Xref Database
8853293 ChemSpider
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