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SIA

Summary
Name:N-acetyl-alpha-neuraminic acid
Synonyms:N-acetylneuraminic acid
sialic acid; alpha-sialic acid; O-SIALIC ACID
Formula:C11 H19 N O9
Formal charge:0
Formula weight:309.27 Da
Component type:D-saccharide, alpha linking

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits1.5.0(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
GMML1.0DNeup5Aca
GMML1.0N-acetyl-a-D-neuraminic acid
PDB-CARE1.0a-D-Neup5Ac
GMML1.0Neu5Ac

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
SMILES_CANONICALCACTVS3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
SMILESCACTVS3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
SMILESOpenEye OEToolkits1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
InChIInChI1.03InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeyInChI1.03SQVRNKJHWKZAKO-YRMXFSIDSA-N

217705

PDB entries from 2024-03-27

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