CHEBI:230099 - Melongoside P

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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 Melongoside P
ChEBI ID CHEBI:230099
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H86O23
Net Charge 0
Average Mass 1067.226
Monoisotopic Mass 1066.55599
InChI InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3
InChIKey CEWQEUNTBORADC-UHFFFAOYSA-N
SMILES O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(O)C(OC7OC(C(O)C(O)C7O)C)C6OC8OC(C(O)C(O)C8O)CO)CO)CC5)C)CC3)C2)C)C(C1(O)CCC(COC9OC(C(O)C(O)C9O)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 )
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ChEBI Ontology
Outgoing Melongoside P (CHEBI:230099) is a steroid saponin (CHEBI:61655)
IUPAC Name
2-[3-hydroxy-2-(hydroxymethyl)-6-[[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]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Manual Xref Database
HMDB0030050 HMDB
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