Marvin  07300717342D          

 11 10  0  0  0  0            999 V2000
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3 10  1  0  0  0  0
  5  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <ID>
CHEBI:40957

> <NAME>
N,N-bis(2-hydroxyethyl)glycine

> <DEFINITION>
A  bicine that is a Good's buffer substance, pKa = 8.35 at 20 °C.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39064; CHEBI:40950

> <SYNONYM>
bicine buffer; Bicine

> <IUPAC_NAME>
N,N-bis(2-hydroxyethyl)glycine

> <FORMULA>
C6H13NO4

> <MASS>
163.17176

> <MONOISOTOPIC_MASS>
163.08446

> <CHARGE>
0

> <SMILES>
OCCN(CCO)CC(O)=O

> <INCHI>
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

> <INCHIKEY>
FSVCELGFZIQNCK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1769362

> <CAS_REGISTRY_NUMBER>
150-25-4

> <GMELIN_REGISTRY_NUMBER>
3532

> <REAXYS_REGISTRY_NUMBER>
1769362

> <CHEMIDPLUS>
150-25-4

> <DRUGBANK_ACCESSION>
DB03709

> <PDBECHEM_ACCESSION>
BCN

> <WIKIPEDIA_ACCESSION>
Bicine

> <PUBMED_CITATION>
22002161

$$$$