CHEBI:192240 - Tragopogonsaponin Q

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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 Q
ChEBI ID CHEBI:192240
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C56H82O20
Net Charge 0
Average Mass 1075.252
Monoisotopic Mass 1074.53995
InChI InChI=1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+
InChIKey FHXCKSCAVVICTO-XNTDXEJSSA-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)/C=C/C8=CC=C(OC9OC(C(O)C(O)C9O)CO)C=C8)=O)C)C
Metabolite of Species Details
Marine plankton environmental sample (NCBI:txid632957) Found in endometabolome. See: MetaboLights Study
ChEBI Ontology
Outgoing Tragopogonsaponin Q (CHEBI:192240) is a triterpenoid (CHEBI:36615)
IUPAC Name
[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]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
HMDB0037939 HMDB
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