STG
Summary
| Name: | ESTRIOL 3-(B-D-GLUCURONIDE) |
| Formula: | C24 H32 O9 |
| Formal charge: | 0 |
| Formula weight: | 464.505 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (14beta,16alpha,17alpha)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C5OC(Oc1ccc2c(c1)CCC3C4CC(O)C(O)C4(C)CCC23)C(O)C(O)C5O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)ccc34)[CH]1C[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | UZKIAJMSMKLBQE-JRSYHJKYSA-N |
