CHEBI:192905 - Tragopogonsaponin M

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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 Tragopogonsaponin M
ChEBI ID CHEBI:192905
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H76O16
Net Charge 0
Average Mass 945.153
Monoisotopic Mass 944.51334
InChI InChI=1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3
InChIKey ZIEJINKTIDWSTF-UHFFFAOYSA-N
SMILES OC1CC2(C3(C(C4(C(CC3)C(C(O)CC4)(C)C)C)CC=C2C5C1(CCC(C5)(C)C)C(OC6OCC(O)C(OC7OC(C(O)C(O)C7O)CO)C6OC(=O)CCC8=CC(OC)=C(O)C=C8)=O)C)C
Metabolite of Species Details
Cryptomeria (NCBI:txid3368) Found in needle (BTO:0000917). of strain Cryptomeria fortunei Hooibrenk See: MetaboLights Study
ChEBI Ontology
Outgoing Tragopogonsaponin M (CHEBI:192905) is a triterpenoid (CHEBI:36615)
IUPAC Name
[5-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Manual Xref Database
HMDB0037929 HMDB
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