E3G
Summary
| Name: | ESTRONE BETA-D-GLUCURONIDE |
| Formula: | C24 H30 O8 |
| Formal charge: | 0 |
| Formula weight: | 446.49 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (14beta)-17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4C3(C)CCC5c2c(cc(OC1OC(C(=O)O)C(O)C(O)C1O)cc2)CCC5C3CC4 |
| 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]1CCC2=O |
| 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]1CCC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=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(cc4CCC3C1CCC2=O)OC5C(C(C(C(O5)C(=O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | FJAZVHYPASAQKM-JBAURARKSA-N |
