methyl N-acetylneuraminate (Q27131756)

N-Acetylneuraminic acid methyl ester (English)

7 October 2016

chemical formula

C₁₂H₂₁NO₉

1 reference

N-Acetylneuraminic acid methyl ester (English)

7 October 2016

canonical SMILES

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OC)O)O

1 reference

N-Acetylneuraminic acid methyl ester (English)

7 October 2016

isomeric SMILES

CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)OC)O)O

1 reference

N-Acetylneuraminic acid methyl ester (English)

InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10+,12?/m0/s1

7 October 2016

Identifiers

InChI

1 reference

N-Acetylneuraminic acid methyl ester (English)

BKZQMWNJESHHSA-PQYSTZNASA-N

7 October 2016

InChIKey

2 references

N-Acetylneuraminic acid methyl ester (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

methyl 5-(acetylamino)-3,5-dideoxy-D-galacto-non-2-ulopyranosonate (English)

7 October 2016

1 reference

N-Acetylneuraminic acid methyl ester (English)

7 October 2016

ChEBI ID

62303

mapping relation type

2 references

methyl N-acetylneuraminate (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10+,12?/m0/s1

1 reference