N-acetyl-7-O-acetylneuraminate (Q27103974)

1 February 2021

mass

350.109±0 dalton

1 reference

CHEBI:28944 (English)

5 October 2016

chemical formula

C₁₃H₂₀NO₁₀⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(=O)NC1C(CC(OC1C(C(CO)O)OC(=O)C)(C(=O)[O-])O)O

1 reference

CHEBI:28944 (English)

5 October 2016

isomeric SMILES

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

1 reference

CHEBI:28944 (English)

InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10?,11+,13-/m0/s1

5 October 2016

Identifiers

InChI

1 reference

CHEBI:28944 (English)

DUOKWMWKFGDUDQ-ZXQYLZRESA-M

5 October 2016

InChIKey

2 references

CHEBI:28944 (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(6R)-5-Acetamido-6-[(1R)-1-acetoxy-2,3-dihydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonate (English)

5 October 2016

2 references

CHEBI:28944 (English)

matched by identifier from

5 October 2016

InChIKey

DUOKWMWKFGDUDQ-ZXQYLZRESA-M

ChEBI ID

28944

mapping relation type

2 references

N-acetyl-7-O-acetylneuraminate (English)