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CHEBI:185553 - (9R,9'r)-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4'-dihydroxy-10,10'-dioxo-5'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid
| Formula | C44H38O23 |
| Net Charge | 0 |
| Average Mass | 934.765 |
| Monoisotopic Mass | 934.18039 |
| SMILES | [H][C@]1([C@@]2([H])c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(=O)O)cccc32)c2cc(C(=O)O)cc(O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21 |
| InChI | InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,35-38,43-50,53-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,43-,44-/m1/s1 |
| InChIKey | WCXZMEMQOKTKSI-WENVHRLESA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Bos taurus (ncbitaxon:9913) | spermatozoon (BTO:0001277) | MetaboLights (MTBLS1071) | Strain: Holstein [LBO:0000132] |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (9R,9'r)-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4'-dihydroxy-10,10'-dioxo-5'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid (CHEBI:185553) is a anthracenes (CHEBI:46955) |
| IUPAC Name |
|---|
| (9R)-9-[(9R)-2-carboxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxalooxyoxan-2-yl]oxy-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| HMDB0033144 | HMDB |
| 30776977 | ChemSpider |