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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:26:28 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0258723

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid

Description

3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonic acid belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid 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

HMDB0258723
     RDKit          3D
Taps
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4713   -1.2997   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -0.1851   -0.4417 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7750    0.1992    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.1188   -1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.8447    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.2155    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.3092    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.7591    0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.0363    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.9927    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.2868    1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.8530   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.5180   -1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.8877   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -1.8072   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    1.8879   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -1.7110    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.2075   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    1.1300    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.4236    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.2139    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.3839    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -1.7056    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.7556    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    1.5350    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -0.1062    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1995   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    1.6777   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    2.3545   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -1.4895    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.2836   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -2.7580   -1.1386 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
  9 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 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
M  END

  Mrv0541 05041411412D          

 15 14  0  0  0  0            999 V2000
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258723

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(CO)(CO)NCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)

> <INCHI_KEY>
YNLCVAQJIKOXER-UHFFFAOYSA-N

> <FORMULA>
C7H17NO6S

> <MOLECULAR_WEIGHT>
243.278

> <EXACT_MASS>
243.077657971

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.367937344092503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-4.417833978280857

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.157326257065737

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8983356217103573

> <JCHEM_PKA_STRONGEST_BASIC>
8.60804055224687

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
52.681799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
taps (buffer)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258723
     RDKit          3D
Taps
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4713   -1.2997   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -0.1851   -0.4417 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7750    0.1992    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.1188   -1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.8447    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.2155    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.3092    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.7591    0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.0363    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.9927    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.2868    1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.8530   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.5180   -1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.8877   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -1.8072   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    1.8879   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -1.7110    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.2075   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    1.1300    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.4236    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.2139    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.3839    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -1.7056    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.7556    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    1.5350    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -0.1062    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1995   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    1.6777   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    2.3545   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -1.4895    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.2836   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -2.7580   -1.1386 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
  9 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 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
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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   15                                                       
CONECT    4    7    9                                                       
CONECT    5    7   10                                                       
CONECT    6    7   11                                                       
CONECT    7    4    5    6    8                                             
CONECT    8    2    7                                                       
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15    3   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0258723
HETATM    1  O1  UNL     1       4.471  -1.300  -1.230  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.814  -0.185  -0.442  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.775   0.199   0.659  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.482   1.119  -1.423  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.339  -0.845   0.270  1.00  0.00           C  
HETATM    6  C2  UNL     1       1.642   0.215   1.116  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.378  -0.309   1.723  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.639  -0.759   0.891  1.00  0.00           N  
HETATM    9  C4  UNL     1      -1.456   0.036   0.105  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.330   0.993   0.919  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.159   0.287   1.786  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.841   0.853  -1.000  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.886   1.518  -1.671  1.00  0.00           O  
HETATM   14  C7  UNL     1      -2.482  -0.888  -0.593  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.764  -1.807  -1.375  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.085   1.888  -1.199  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.559  -1.711   0.924  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.686  -1.207  -0.544  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.603   1.130   0.558  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.326   0.424   2.007  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.718  -1.214   2.342  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.026   0.384   2.538  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.479  -1.706   0.473  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.743   1.756   1.440  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.008   1.535   0.215  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.924  -0.106   1.326  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.258   0.200  -1.647  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.283   1.678  -0.511  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.497   2.354  -2.031  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.019  -1.489   0.151  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.158  -0.284  -1.235  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.975  -2.758  -1.139  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   21   22
CONECT    8    9   23
CONECT    9   10   12   14
CONECT   10   11   24   25
CONECT   11   26
CONECT   12   13   27   28
CONECT   13   29
CONECT   14   15   30   31
CONECT   15   32
END

HMDB0258723
     RDKit          3D
Taps
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4713   -1.2997   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -0.1851   -0.4417 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7750    0.1992    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.1188   -1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.8447    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.2155    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.3092    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.7591    0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.0363    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.9927    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.2868    1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.8530   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.5180   -1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.8877   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -1.8072   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    1.8879   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -1.7110    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.2075   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    1.1300    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.4236    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.2139    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.3839    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -1.7056    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.7556    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    1.5350    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -0.1062    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1995   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    1.6777   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    2.3545   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -1.4895    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.2836   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -2.7580   -1.1386 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
  9 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonate	Generator
3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulphonate	Generator
3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulphonic acid	Generator
3-(Tris(hydroxymethyl)methylamino)-1-propanesulfonic acid	MeSH
Taps CPD	MeSH

Chemical Formula

C₇H₁₇NO₆S

Average Molecular Weight

243.278

Monoisotopic Molecular Weight

243.077657971

IUPAC Name

3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonic acid

Traditional Name

taps (buffer)

CAS Registry Number

Not Available

SMILES

OCC(CO)(CO)NCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)

InChI Key

YNLCVAQJIKOXER-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
1,2-aminoalcohol
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Organic oxygen compound
Alcohol
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-2.2	ALOGPS
logP	-4.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-0.9	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	52.68 m³·mol⁻¹	ChemAxon
Polarizability	23.37 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]+	158.111	30932474
DeepCCS	[M-H]-	154.091	30932474
DeepCCS	[M-2H]-	191.507	30932474
DeepCCS	[M+Na]+	167.232	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	152.7	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taps	OCC(CO)(CO)NCCCS(O)(=O)=O	4317.9	Standard polar	33892256
Taps	OCC(CO)(CO)NCCCS(O)(=O)=O	1585.2	Standard non polar	33892256
Taps	OCC(CO)(CO)NCCCS(O)(=O)=O	2318.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taps,4TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C	2283.4	Semi standard non polar	33892256
Taps,4TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C	2599.0	Standard non polar	33892256
Taps,4TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C	2592.0	Standard polar	33892256
Taps,4TMS,isomer #2	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C	2413.2	Semi standard non polar	33892256
Taps,4TMS,isomer #2	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C	2693.7	Standard non polar	33892256
Taps,4TMS,isomer #2	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C	2811.3	Standard polar	33892256
Taps,4TMS,isomer #3	C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2376.5	Semi standard non polar	33892256
Taps,4TMS,isomer #3	C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2642.4	Standard non polar	33892256
Taps,4TMS,isomer #3	C[Si](C)(C)OCC(CO)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2784.2	Standard polar	33892256
Taps,5TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2393.3	Semi standard non polar	33892256
Taps,5TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2754.0	Standard non polar	33892256
Taps,5TMS,isomer #1	C[Si](C)(C)OCC(CO[Si](C)(C)C)(CO[Si](C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2573.9	Standard polar	33892256
Taps,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3194.0	Semi standard non polar	33892256
Taps,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3643.2	Standard non polar	33892256
Taps,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2882.7	Standard polar	33892256
Taps,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3324.3	Semi standard non polar	33892256
Taps,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3673.9	Standard non polar	33892256
Taps,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3037.3	Standard polar	33892256
Taps,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.0	Semi standard non polar	33892256
Taps,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3659.8	Standard non polar	33892256
Taps,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CO)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3004.4	Standard polar	33892256
Taps,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.3	Semi standard non polar	33892256
Taps,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3952.2	Standard non polar	33892256
Taps,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2948.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4910000000-36c8f610d120debcaa8d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-11-05	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

108495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid (HMDB0258723)

MOL for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

3D MOL for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

3D SDF for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

3D-SDF for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

PDB for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

3D PDB for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

SMILES for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

INCHI for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

Structure for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

3D Structure for HMDB0258723 (N-[tris(hydroxymethyl)methyl]-3-aminopropanesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra