CHEBI:230857 - Tomatoside 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 Tomatoside A
ChEBI ID CHEBI:230857
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H86O24
Net Charge 0
Average Mass 1083.225
Monoisotopic Mass 1082.55090
InChI InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h20-48,52-66H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,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+/m0/s1
InChIKey OFEAYOYKIQKFSK-HTILOFEYSA-N
SMILES O1[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@@H](O[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)CO)[C@H](O)[C@H]6O)CO)CC5)C)CC3)C2)C)[C@@H]([C@@]1(O)CC[C@@H](CO[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). 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 Tomatoside A (CHEBI:230857) is a steroid saponin (CHEBI:61655)
IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xref Database
103883581 ChemSpider
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