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CHEBI:16129 - 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid
| Formula | C32H45NO13 |
| Net Charge | 0 |
| Average Mass | 651.706 |
| Monoisotopic Mass | 651.28909 |
| SMILES | [H][C@@]12CCc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@]1([H])CC[C@]1(C)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)CC[C@@]21[H] |
| InChI | InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30?,31-,32+/m1/s1 |
| InChIKey | BHYDXVJSMVVTCR-UZIFMWCRSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid (CHEBI:16129) has functional parent 17α-estradiol (CHEBI:17160) |
| 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid (CHEBI:16129) is a steroid glucosiduronic acid (CHEBI:26763) |
| 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid (CHEBI:16129) is conjugate acid of 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:57650) |
| Incoming Relation(s) |
| 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate (CHEBI:57650) is conjugate base of 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid (CHEBI:16129) |
| IUPAC Name |
|---|
| 17α-(2-acetamido-2-deoxy-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl-β-D-glucopyranosiduronic acid |
| Synonyms | Source |
|---|---|
| 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside | KEGG COMPOUND |
| 17α-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C04806 | KEGG COMPOUND |