NP-MRD: Showing NP-Card for HEPES (NP0002651)

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Record Information

Version

2.0

Created at

2020-11-23 18:26:06 UTC

Updated at

2021-08-19 23:59:14 UTC

NP-MRD ID

NP0002651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

HEPES

Provided By

BMRB

Description

15(R)-hydroperoxy-EPE, also known as hepes, belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group. HEPES was first documented in 2014 (PMID: 22732654). Based on a literature review very few articles have been published on 15(R)-hydroperoxy-EPE.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.7724    0.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641   -0.7035    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1557   -2.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320   -1.0118    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9961   -0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.8381    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1985    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -1.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -1.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    2.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    3.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    3.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    2.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    2.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -2.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -0.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -1.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15  7  1  0
  5 16  1  6
  5 17  1  0
  6 18  1  1
  6 19  1  0
  8 20  1  1
  8 21  1  0
  9 22  1  1
  9 23  1  0
 10 24  1  1
 11 25  1  6
 11 26  1  0
 12 27  1  6
 12 28  1  0
 13 29  1  0
 14 30  1  1
 14 31  1  0
 15 32  1  1
 15 33  1  0
M  CHG  2   4  -1  10   1
M  END

NP0002651
     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.2305    1.2758   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -0.0957   -0.1036 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4603   -1.0381   -0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.5982    1.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -0.1548   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.7450    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    0.7202   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.5933    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    1.5753    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.1861    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    0.2213    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.1290    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.7326    1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.5719   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -0.6025   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646   -1.4550    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.2033   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.2287   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    1.7579    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.4426    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    2.6130    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.2389    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    2.2684    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    1.8418   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.6537   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    0.8712    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.8016   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -0.9871    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -2.6998    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.1572   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -1.6254   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.2315    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.0986   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15  7  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END


     RDKit          2D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.7724    0.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641   -0.7035    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1557   -2.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320   -1.0118    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9961   -0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.8381    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1985    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -1.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -1.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    2.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    3.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    3.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    2.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    2.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -2.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -0.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -1.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15  7  1  0
  5 16  1  6
  5 17  1  0
  6 18  1  1
  6 19  1  0
  8 20  1  1
  8 21  1  0
  9 22  1  1
  9 23  1  0
 10 24  1  1
 11 25  1  6
 11 26  1  0
 12 27  1  6
 12 28  1  0
 13 29  1  0
 14 30  1  1
 14 31  1  0
 15 32  1  1
 15 33  1  0
M  CHG  2   4  -1  10   1
M  END
> <DATABASE_ID>
NP0002651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCN1CCN(CCS(O)(=O)=O)CC1

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

> <FORMULA>
C8H18N2O4S

> <MOLECULAR_WEIGHT>
238.305

> <EXACT_MASS>
238.098727764

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.144097775369893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.111727011415946

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.593097728272184

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3356507244998026

> <JCHEM_PKA_STRONGEST_BASIC>
7.739400067392853

> <JCHEM_POLAR_SURFACE_AREA>
81.07999999999998

> <JCHEM_REFRACTIVITY>
57.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hepes

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002651
     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.2305    1.2758   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -0.0957   -0.1036 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4603   -1.0381   -0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.5982    1.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -0.1548   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.7450    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    0.7202   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.5933    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    1.5753    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.1861    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    0.2213    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.1290    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.7326    1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.5719   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -0.6025   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646   -1.4550    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.2033   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.2287   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    1.7579    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.4426    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    2.6130    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.2389    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    2.2684    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    1.8418   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.6537   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    0.8712    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.8016   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -0.9871    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -2.6998    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.1572   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -1.6254   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.2315    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.0986   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15  7  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   15                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3    4    6                                                  
CONECT   11    7                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15    8   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    NP0002651
HETATM    1  O1  UNL     1      -5.230   1.276  -0.310  1.00  0.00           O  
HETATM    2  S1  UNL     1      -4.646  -0.096  -0.104  1.00  0.00           S  
HETATM    3  O2  UNL     1      -5.460  -1.038  -0.968  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.740  -0.598   1.480  1.00  0.00           O  
HETATM    5  C1  UNL     1      -2.976  -0.155  -0.715  1.00  0.00           C  
HETATM    6  C2  UNL     1      -2.071   0.745   0.110  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.719   0.720  -0.359  1.00  0.00           N  
HETATM    8  C3  UNL     1       0.059   1.593   0.478  1.00  0.00           C  
HETATM    9  C4  UNL     1       1.483   1.575   0.032  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.950   0.186   0.177  1.00  0.00           N  
HETATM   11  C5  UNL     1       3.379   0.221   0.021  1.00  0.00           C  
HETATM   12  C6  UNL     1       4.022  -1.129   0.143  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.803  -1.733   1.363  1.00  0.00           O  
HETATM   14  C7  UNL     1       1.275  -0.572  -0.834  1.00  0.00           C  
HETATM   15  C8  UNL     1      -0.196  -0.602  -0.504  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.265  -1.455   1.553  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.000   0.203  -1.764  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.670  -1.229  -0.646  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.520   1.758   0.056  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.144   0.443   1.183  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.358   2.613   0.378  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.013   1.239   1.540  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.135   2.268   0.580  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.545   1.842  -1.040  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.654   0.654  -0.951  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.784   0.871   0.828  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.703  -1.802  -0.688  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.117  -0.987   0.020  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.010  -2.700   1.291  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.461  -0.157  -1.857  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.660  -1.625  -0.886  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.300  -1.231   0.414  1.00  0.00           H  
HETATM   33  H18 UNL     1      -0.757  -1.099  -1.322  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   15
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   14
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   29
CONECT   14   15   30   31
CONECT   15   32   33
END

NP0002651
     RDKit          3D

33 33  0  0  0  0  0  0  0  0999 V2000
   -5.2305    1.2758   -0.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -0.0957   -0.1036 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4603   -1.0381   -0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.5982    1.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -0.1548   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.7450    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    0.7202   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.5933    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    1.5753    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.1861    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    0.2213    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.1290    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.7326    1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.5719   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -0.6025   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646   -1.4550    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.2033   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -1.2287   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    1.7579    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.4426    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    2.6130    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.2389    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    2.2684    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    1.8418   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.6537   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    0.8712    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.8016   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -0.9871    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -2.6998    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.1572   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -1.6254   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.2315    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.0986   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15  7  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END

View in JSmol

Synonyms

Value	Source
4-(2-HYDROXYETHYL)-1-piperazine ethanesulfonIC ACID	ChEBI
4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid	ChEBI
Hepes	ChEBI
4-(2-HYDROXYETHYL)-1-piperazine ethanesulfonate	Generator
4-(2-HYDROXYETHYL)-1-piperazine ethanesulphonate	Generator
4-(2-HYDROXYETHYL)-1-piperazine ethanesulphonic acid	Generator
4-(2-Hydroxyethyl)-1-piperazineethane sulfonate	Generator
4-(2-Hydroxyethyl)-1-piperazineethane sulphonate	Generator
4-(2-Hydroxyethyl)-1-piperazineethane sulphonic acid	Generator
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanesulfonate	HMDB
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanesulphonate	HMDB
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanesulphonic acid	HMDB

Chemical Formula

C₈H₁₈N₂O₄S

Average Mass

238.3050 Da

Monoisotopic Mass

238.09873 Da

IUPAC Name

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid

Traditional Name

hepes

CAS Registry Number

Not Available

SMILES

OCCN1CCN(CCS(O)(=O)=O)CC1

InChI Identifier

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)

InChI Key

JKMHFZQWWAIEOD-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-alkylpiperazines

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	234.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-2.670 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.08 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.02 m³·mol⁻¹	ChemAxon
Polarizability	24.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062295

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23830

PDB ID

Not Available

ChEBI ID

42334

Good Scents ID

rw1249231

References

General References

Weltzin MM, Huang Y, Schulte MK: Allosteric modulation of alpha4beta2 nicotinic acetylcholine receptors by HEPES. Eur J Pharmacol. 2014 Jun 5;732:159-68. doi: 10.1016/j.ejphar.2012.06.001. Epub 2012 Jun 23. [PubMed:22732654 ]

Showing NP-Card for HEPES (NP0002651)

MOL for NP0002651 (HEPES)

3D MOL for NP0002651 (HEPES)

3D SDF for NP0002651 (HEPES)

3D-SDF for NP0002651 (HEPES)

PDB for NP0002651 (HEPES)

3D PDB for NP0002651 (HEPES)

SMILES for NP0002651 (HEPES)

INCHI for NP0002651 (HEPES)

Structure for NP0002651 (HEPES)

3D Structure for NP0002651 (HEPES)