MA8
Summary
| Name: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside |
| Synonyms: | (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYSTEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucoside; (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-D-glucoside; (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-glucoside |
| Formula: | C15 H28 N2 O11 S |
| Formal charge: | 0 |
| Formula weight: | 444.455 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-amino-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy- oxan-3-yl]-3-sulfanyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2C(O)C(O)C(OC2OC1C(O)C(O)C(O)C(O)C1O)CO)C(N)CS |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.341 | N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@@H]([C@H]2O)O)O)O)O)NC(=O)[C@H](CS)N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)NC(=O)C(CS)N)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | ZGXSCMBZZVXWGF-BSEFFJTHSA-N |
