SHP
Summary
| Name: | (4-HYDROXYMALTOSEPHENYL)GLYCINE |
| Formula: | C20 H29 N O13 |
| Formal charge: | 0 |
| Formula weight: | 491.443 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-amino{4-[(2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl)oxy]phenyl}ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-2-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxyphenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)c3ccc(OC2OC(C(O)C(O)C2OC1OC(CO)C(O)C(O)C1O)CO)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](C(O)=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc1 |
| SMILES | CACTVS | 3.341 | N[CH](C(O)=O)c1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1[C@@H](C(=O)O)N)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(C(=O)O)N)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11+,12-,13-,14+,15+,16+,17+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | PHPOPZGUOBMSPZ-QHJSCRBTSA-N |
