4L4
Summary
| Name: | Hygromycin A |
| Formula: | C23 H29 N O12 |
| Formal charge: | 0 |
| Formula weight: | 511.476 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-{4-[(6-deoxy-beta-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl}-2-methyl-N-[(3aR,4S,5R,6R,7S,7aS)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]prop-2-enamide |
| OpenEye OEToolkits | 1.9.2 | (E)-N-[(3aR,4S,5R,6R,7S,7aS)-4,6,7-tris(oxidanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5S)-5-ethanoyl-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-phenyl]-2-methyl-prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)C1OC(C(C1O)O)Oc2c(cc(cc2)[C@H]=C(C(NC4C(C3OCOC3C(O)C4O)O)=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14-,15+,16+,17+,18+,19-,20-,21+,23-/m1/s1 |
| InChIKey | InChI | 1.03 | YQYJSBFKSSDGFO-YYVVTDTASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H]4OCO[C@@H]4[C@H]3O)cc2O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC(=O)[CH]1O[CH](Oc2ccc(C=C(C)C(=O)N[CH]3[CH](O)[CH](O)[CH]4OCO[CH]4[CH]3O)cc2O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C/C(=C\c1ccc(c(c1)O)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)/C(=O)N[C@@H]3[C@H]([C@@H]([C@H]4[C@@H]([C@H]3O)OCO4)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=Cc1ccc(c(c1)O)OC2C(C(C(O2)C(=O)C)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O |
