CHEBI:230100 - Trigoneoside XIIIa

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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 Trigoneoside XIIIa
ChEBI ID CHEBI:230100
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C57H94O28
Net Charge 0
Average Mass 1227.351
Monoisotopic Mass 1226.59316
InChI InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3
InChIKey GJVYYBVWPSQRTC-UHFFFAOYSA-N
SMILES O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(O)C(OC8OC(C(O)C(O)C8O)CO)C7O)CO)C(O)C6OC9OC(C(O)C(O)C9O)C)CO)CC5)C)C2)C)C(C1(O)CCC(COC%10OC(C(O)C(O)C%10O)CO)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Trigoneoside XIIIa (CHEBI:230100) is a organic molecular entity (CHEBI:50860)
IUPAC Name
2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Manual Xref Database
HMDB0038313 HMDB
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