DAN
Summary
Name: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID |
Synonyms: | Neu5Ac2en |
Formula: | C11 H17 N O8 |
Formal charge: | 0 |
Formula weight: | 291.255 Da |
Component type: | D-saccharide |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid |
OpenEye OEToolkits | 1.5.0 | (4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |
SMILES | CACTVS | 3.341 | CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1 |
InChIKey | InChI | 1.03 | JINJZWSZQKHCIP-UFGQHTETSA-N |