Ketcher 11211910152D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
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    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
 10  2  1  0     0  0
  3  2  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  7  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10 11  1  0     0  0
 11 14  1  0     0  0
 14 12  2  0     0  0
 14 13  2  0     0  0
 14 15  1  0     0  0
M  END
> <ID>
CHEBI:42334

> <NAME>
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

> <DEFINITION>
A HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 °C.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42332; CHEBI:32949

> <SYNONYM>
Hepes; 4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid; 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID

> <IUPAC_NAME>
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

> <FORMULA>
C8H18N2O4S

> <MASS>
238.300

> <MONOISOTOPIC_MASS>
238.09873

> <CHARGE>
0

> <SMILES>
C1N(CCS(=O)(=O)O)CCN(CCO)C1

> <INCHI>
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

> <INCHIKEY>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
883043

> <CAS_REGISTRY_NUMBER>
7365-45-9

> <REAXYS_REGISTRY_NUMBER>
883043

> <CHEMIDPLUS>
7365-45-9

> <PDBECHEM_ACCESSION>
EPE

> <PUBMED_CITATION>
22732654

$$$$