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CHEBI:185320 - 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Formula | C38H54O20 |
| Net Charge | 0 |
| Average Mass | 830.830 |
| Monoisotopic Mass | 830.32084 |
| SMILES | COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)Cc2ccc(O)c(OC)c2)ccc1O |
| InChI | InChI=1S/C38H54O20/c1-38(51,12-28(42)43)13-29(44)54-17-27-31(46)33(48)35(50)37(58-27)56-16-21(9-19-5-7-23(41)25(11-19)53-3)20(8-18-4-6-22(40)24(10-18)52-2)15-55-36-34(49)32(47)30(45)26(14-39)57-36/h4-7,10-11,20-21,26-27,30-37,39-41,45-51H,8-9,12-17H2,1-3H3,(H,42,43) |
| InChIKey | VGZBSVLZAQPYAD-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Bos taurus (ncbitaxon:9913) | spermatozoon (BTO:0001277) | MetaboLights (MTBLS1071) | Strain: Holstein [LBO:0000132] |
| Mus musculus (ncbitaxon:10090) | feces (BTO:0000440) | MetaboLights (MTBLS3750) | Strain: C57BL/6 Mouse [NCIT:C14424] |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CHEBI:185320) is a glycoside (CHEBI:24400) |
| 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CHEBI:185320) is a lignan (CHEBI:25036) |
| IUPAC Name |
|---|
| 5-[[6-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Manual Xrefs | Databases |
|---|---|
| HMDB0040282 | HMDB |