CHEBI:177582 - Jujuboside A

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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 Jujuboside A
ChEBI ID CHEBI:177582
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C58H94O26
Net Charge 0
Average Mass 1207.364
Monoisotopic Mass 1206.60333
InChI InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1
InChIKey KVKRFLVYJLIZFD-OQVAHBRNSA-N
SMILES O1[C@]23O[C@H](C[C@](O)([C@@]3([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C([C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)CO[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)CO)[C@H]7O[C@@H]%11O[C@H]([C@H](O)[C@@H](O)[C@H]%11O)C)CC6)(C)C)[H])C)(CC4)[H])C)(C2)C1)[H])[H])C)C=C(C)C
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in Sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Jujuboside A (CHEBI:177582) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Manual Xrefs Databases
24534050 ChemSpider
C17831 KEGG COMPOUND
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