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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:44:48 UTC

Update Date

2021-09-26 22:59:58 UTC

HMDB ID

HMDB0249241

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol

Description

bis-tris belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review a significant number of articles have been published on bis-tris. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249241
     RDKit          3D
2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -0.3703    2.9983    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.5814   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    1.2690   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.0875   -0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.0697   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.3459    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.3787    1.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.1845   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.7633   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.9682   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    0.1020    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -0.2544    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    0.3536   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -0.2705   -2.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.5049   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    3.4279   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    2.6916   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.3680    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.2214   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.9887   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -0.7855   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -2.2753    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.6859    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.6861    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -2.0664   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -2.2322    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -2.1505   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.6527    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    1.0993    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.7336    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.4273   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.0314   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.3284   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END


  Mrv0541 02231216262D          

 14 13  0  0  0  0            999 V2000
    3.6768   -4.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -2.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -2.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249241

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN(CCO)C(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

> <INCHI_KEY>
OWMVSZAMULFTJU-UHFFFAOYSA-N

> <FORMULA>
C8H19NO5

> <MOLECULAR_WEIGHT>
209.2402

> <EXACT_MASS>
209.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.485569830282433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-3.276804810666666

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.647273899670704

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.119828991774039

> <JCHEM_PKA_STRONGEST_BASIC>
8.082849125094935

> <JCHEM_POLAR_SURFACE_AREA>
104.39000000000001

> <JCHEM_REFRACTIVITY>
51.0094

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis-tris

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249241
     RDKit          3D
2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -0.3703    2.9983    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.5814   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    1.2690   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.0875   -0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.0697   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.3459    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.3787    1.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.1845   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.7633   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.9682   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    0.1020    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -0.2544    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    0.3536   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -0.2705   -2.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.5049   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    3.4279   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    2.6916   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.3680    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.2214   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.9887   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -0.7855   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -2.2753    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.6859    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.6861    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -2.0664   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -2.2322    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -2.1505   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.6527    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    1.0993    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.7336    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.4273   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.0314   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.3284   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       6.863  -8.212   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.572  -6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.117  -6.196   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.826  -4.684   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.371  -4.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.625  -2.163   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.990  -3.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.982  -2.511   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.486  -1.056   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.999  -4.840   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.511  -4.549   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.154  -2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.610  -3.171   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   11   13                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0249241
HETATM    1  O1  UNL     1      -0.370   2.998   0.349  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.675   2.581  -0.420  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.303   1.269  -0.147  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.633   0.087  -0.231  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.504  -1.070  -0.155  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.155  -1.346   1.158  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.993  -0.379   1.660  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.716  -0.184  -0.079  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.935  -1.763  -0.209  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.304  -1.968  -0.035  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.414   0.102   1.192  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.781  -0.254   1.022  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.520   0.354  -1.236  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.039  -0.270  -2.397  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.030   3.505  -0.155  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.453   3.428  -0.314  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.418   2.692  -1.513  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.921   1.368   0.838  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.195   1.221  -0.882  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.128  -1.989  -0.575  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.368  -0.785  -0.856  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.815  -2.275   1.068  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.419  -1.686   1.948  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.930  -0.686   1.786  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.700  -2.066  -1.221  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.438  -2.232   0.626  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.762  -2.151  -0.889  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.059  -0.653   1.946  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.449   1.099   1.588  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.141  -0.734   1.779  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.534   1.427  -1.334  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.593   0.031  -1.161  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.122   0.328  -3.154  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    8
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7   24
CONECT    8    9   11   13
CONECT    9   10   25   26
CONECT   10   27
CONECT   11   12   28   29
CONECT   12   30
CONECT   13   14   31   32
CONECT   14   33
END

HMDB0249241
     RDKit          3D
2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -0.3703    2.9983    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.5814   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    1.2690   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.0875   -0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.0697   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.3459    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.3787    1.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.1845   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.7633   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.9682   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    0.1020    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -0.2544    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    0.3536   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -0.2705   -2.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.5049   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    3.4279   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    2.6916   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.3680    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.2214   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.9887   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -0.7855   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -2.2753    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.6859    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.6861    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -2.0664   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -2.2322    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -2.1505   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.6527    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    1.0993    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.7336    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.4273   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.0314   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    0.3284   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,2-Bis(hydroxymethyl)-2,2',2''-nitrilotriethanol	ChEBI
2-(Bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)-1,3-propanediol	ChEBI
2-[BIS-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol	ChEBI
BIS-2-hydroxy-imino-tris-hydroxymethyl-methane	ChEBI
Bistris	ChEBI
2-(Bis(2-hydroxyethyl)amino)-2(hydroxymethyl)-1,3-propanediol	MeSH
Bis(2-hydroxyethyl)imino-tris(hydroxymethyl)methane	MeSH

Chemical Formula

C₈H₁₉NO₅

Average Molecular Weight

209.2402

Monoisotopic Molecular Weight

209.126322723

IUPAC Name

2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol

Traditional Name

bis-tris

CAS Registry Number

Not Available

SMILES

OCCN(CCO)C(CO)(CO)CO

InChI Identifier

InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

InChI Key

OWMVSZAMULFTJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pentol (CHEBI:41250 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-3.3	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	8.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	104.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.01 m³·mol⁻¹	ChemAxon
Polarizability	21.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.808	30932474
DeepCCS	[M-H]-	145.216	30932474
DeepCCS	[M-2H]-	182.506	30932474
DeepCCS	[M+Na]+	158.169	30932474
AllCCS	[M+H]+	145.2	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	148.3	32859911
AllCCS	[M+Na]+	149.3	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	144.4	32859911
AllCCS	[M+HCOO]-	145.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.2152 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	388.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	291.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	27.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	331.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	242.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1104.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	605.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	52.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	689.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	875.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	712.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	426.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol	OCCN(CCO)C(CO)(CO)CO	3340.8	Standard polar	33892256
2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol	OCCN(CCO)C(CO)(CO)CO	2042.7	Standard non polar	33892256
2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol	OCCN(CCO)C(CO)(CO)CO	1962.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1900000000-c4a2c35c8d1a2384f428	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol GC-MS (TBDMS_5_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol 10V, Positive-QTOF	splash10-03di-2190000000-eefb35b53d522dd22731	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol 20V, Positive-QTOF	splash10-03dr-9710000000-5b25df4993fb68f60dd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol 40V, Positive-QTOF	splash10-000b-9100000000-7a59e06be61a761dc6ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol 10V, Negative-QTOF	splash10-0a4i-1490000000-1825608f6f0d24eb44be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol 20V, Negative-QTOF	splash10-0zg3-4920000000-65f4b51aace8b4db74b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol 40V, Negative-QTOF	splash10-01oy-8900000000-e0efe3c9fd370e638a8d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

73505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bis-tris methane

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

41250

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1159531

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol (HMDB0249241)

MOL for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

3D MOL for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

3D SDF for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

3D-SDF for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

PDB for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

3D PDB for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

SMILES for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

INCHI for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

Structure for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

3D Structure for HMDB0249241 (2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra