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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:04:21 UTC

Update Date

2021-09-26 23:17:02 UTC

HMDB ID

HMDB0259481

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Firibastat

Description

Firibastat, also known as RB150 CPD, 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 a significant number of articles have been published on Firibastat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Firibastat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Firibastat 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

HMDB0259481
     RDKit          3D
Firibastat
 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.3573    0.0830    1.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -0.3670    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    0.4350   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    0.2595    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    1.2061   -0.8506 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8763    0.7330   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107    1.0052   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.8154   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.8479    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -2.6583    1.1541 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -2.5049    0.2079 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -1.0377    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.0511   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -1.0202   -1.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.2378    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.1282   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.5775   -0.2519 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1248    1.5179   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    2.8052   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558    1.7654    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.7144    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.6397    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.2154   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.1774   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.5119   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.5278    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -0.8274    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    3.2015   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.1208    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -2.2634   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -0.9809    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.1478    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.9110    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.6409   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.4231   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    0.3474    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.1111   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -0.0009   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -0.7431   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3901    1.6249 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  2  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END

  Mrv1652309122100042D          

 20 19  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 N   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  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259481

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCS(O)(=O)=O)CSSCC(N)CCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)

> <INCHI_KEY>
HJPXZXVKLGEMGP-UHFFFAOYSA-N

> <FORMULA>
C8H20N2O6S4

> <MOLECULAR_WEIGHT>
368.5

> <EXACT_MASS>
368.020421068

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65967088370151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-4-[(2-amino-4-sulfobutyl)disulfanyl]butane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-4.491770747334076

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.6601878175194074

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2622481400540346

> <JCHEM_PKA_STRONGEST_BASIC>
10.192865987820692

> <JCHEM_POLAR_SURFACE_AREA>
160.78

> <JCHEM_REFRACTIVITY>
81.65579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-[(2-amino-4-sulfobutyl)disulfanyl]butane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259481
     RDKit          3D
Firibastat
 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.3573    0.0830    1.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -0.3670    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    0.4350   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    0.2595    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    1.2061   -0.8506 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8763    0.7330   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107    1.0052   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.8154   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.8479    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -2.6583    1.1541 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -2.5049    0.2079 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -1.0377    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.0511   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -1.0202   -1.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.2378    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.1282   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.5775   -0.2519 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1248    1.5179   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    2.8052   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558    1.7654    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.7144    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.6397    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.2154   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.1774   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.5119   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.5278    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -0.8274    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    3.2015   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.1208    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -2.2634   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -0.9809    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.1478    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.9110    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.6409   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.4231   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    0.3474    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.1111   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -0.0009   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -0.7431   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3901    1.6249 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  2  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.715   2.667   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0      -2.048   1.897   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.055   1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.485   4.001   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      13.956   3.437   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      15.289   4.207   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.186   4.771   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       3.286   4.977   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   12                                                            
CONECT   20    7                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0259481
HETATM    1  N1  UNL     1      -2.357   0.083   1.620  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.393  -0.367   0.253  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.396   0.435  -0.548  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.748   0.260   0.070  1.00  0.00           C  
HETATM    5  S1  UNL     1      -5.960   1.206  -0.851  1.00  0.00           S  
HETATM    6  O1  UNL     1      -5.876   0.733  -2.276  1.00  0.00           O  
HETATM    7  O2  UNL     1      -7.311   1.005  -0.254  1.00  0.00           O  
HETATM    8  O3  UNL     1      -5.532   2.815  -0.812  1.00  0.00           O  
HETATM    9  C4  UNL     1      -2.662  -1.848   0.244  1.00  0.00           C  
HETATM   10  S2  UNL     1      -1.321  -2.658   1.154  1.00  0.00           S  
HETATM   11  S3  UNL     1       0.548  -2.505   0.208  1.00  0.00           S  
HETATM   12  C5  UNL     1       1.473  -1.038   0.724  1.00  0.00           C  
HETATM   13  C6  UNL     1       2.797  -1.051  -0.013  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.495  -1.020  -1.435  1.00  0.00           N  
HETATM   15  C7  UNL     1       3.579   0.238   0.272  1.00  0.00           C  
HETATM   16  C8  UNL     1       4.876   0.128  -0.503  1.00  0.00           C  
HETATM   17  S4  UNL     1       5.886   1.577  -0.252  1.00  0.00           S  
HETATM   18  O4  UNL     1       7.125   1.518  -1.093  1.00  0.00           O  
HETATM   19  O5  UNL     1       5.101   2.805  -0.679  1.00  0.00           O  
HETATM   20  O6  UNL     1       6.256   1.765   1.353  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.384  -0.714   2.315  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.516   0.640   1.866  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.369  -0.215  -0.168  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.376   0.177  -1.619  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.089   1.512  -0.497  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.751   0.528   1.145  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.011  -0.827   0.022  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.483   3.202  -1.705  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.632  -2.121   0.706  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.630  -2.263  -0.794  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.605  -0.981   1.828  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.923  -0.148   0.362  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.398  -1.911   0.290  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.170  -1.641  -1.956  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.544  -1.423  -1.633  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.780   0.347   1.358  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.999   1.111  -0.108  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.658  -0.001  -1.573  1.00  0.00           H  
HETATM   39  H19 UNL     1       5.467  -0.743  -0.163  1.00  0.00           H  
HETATM   40  H20 UNL     1       7.117   1.390   1.625  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    9   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   28
CONECT    9   10   29   30
CONECT   10   11
CONECT   11   12
CONECT   12   13   31   32
CONECT   13   14   15   33
CONECT   14   34   35
CONECT   15   16   36   37
CONECT   16   17   38   39
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   40
END

HMDB0259481
     RDKit          3D
Firibastat
 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.3573    0.0830    1.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -0.3670    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    0.4350   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    0.2595    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    1.2061   -0.8506 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8763    0.7330   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107    1.0052   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.8154   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.8479    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -2.6583    1.1541 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -2.5049    0.2079 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -1.0377    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.0511   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -1.0202   -1.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.2378    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.1282   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.5775   -0.2519 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1248    1.5179   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    2.8052   -0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558    1.7654    1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.7144    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.6397    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.2154   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.1774   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.5119   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.5278    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -0.8274    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    3.2015   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.1208    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -2.2634   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -0.9809    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.1478    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.9110    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.6409   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.4231   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    0.3474    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.1111   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -0.0009   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -0.7431   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3901    1.6249 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  2  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Amino-4-[(2-amino-4-sulfobutyl)disulfanyl]butane-1-sulfonate	HMDB
3-Amino-4-[(2-amino-4-sulphobutyl)disulphanyl]butane-1-sulphonate	HMDB
3-Amino-4-[(2-amino-4-sulphobutyl)disulphanyl]butane-1-sulphonic acid	HMDB
RB150 CPD	HMDB
4,4'-Dithio(bis(3-aminobutyl sulfonic acid))	HMDB

Chemical Formula

C₈H₂₀N₂O₆S₄

Average Molecular Weight

368.5

Monoisotopic Molecular Weight

368.020421068

IUPAC Name

3-amino-4-[(2-amino-4-sulfobutyl)disulfanyl]butane-1-sulfonic acid

Traditional Name

3-amino-4-[(2-amino-4-sulfobutyl)disulfanyl]butane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

NC(CCS(O)(=O)=O)CSSCC(N)CCS(O)(=O)=O

InChI Identifier

InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)

InChI Key

HJPXZXVKLGEMGP-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
Organic disulfide
Dialkyldisulfide
Sulfenyl compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
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	-4.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	160.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	81.66 m³·mol⁻¹	ChemAxon
Polarizability	35.66 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]+	171.462	30932474
DeepCCS	[M-H]-	169.104	30932474
DeepCCS	[M-2H]-	201.99	30932474
DeepCCS	[M+Na]+	177.556	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Firibastat	NC(CCS(O)(=O)=O)CSSCC(N)CCS(O)(=O)=O	4810.4	Standard polar	33892256
Firibastat	NC(CCS(O)(=O)=O)CSSCC(N)CCS(O)(=O)=O	2386.7	Standard non polar	33892256
Firibastat	NC(CCS(O)(=O)=O)CSSCC(N)CCS(O)(=O)=O	3463.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Firibastat,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O	3221.8	Semi standard non polar	33892256
Firibastat,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O	3116.0	Standard non polar	33892256
Firibastat,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O	6207.7	Standard polar	33892256
Firibastat,1TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O	3240.7	Semi standard non polar	33892256
Firibastat,1TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O	3130.0	Standard non polar	33892256
Firibastat,1TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O	6072.8	Standard polar	33892256
Firibastat,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	3290.3	Semi standard non polar	33892256
Firibastat,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	3246.0	Standard non polar	33892256
Firibastat,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	5846.6	Standard polar	33892256
Firibastat,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(N)CCS(=O)(=O)O	3329.5	Semi standard non polar	33892256
Firibastat,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(N)CCS(=O)(=O)O	3295.7	Standard non polar	33892256
Firibastat,2TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(N)CCS(=O)(=O)O	5622.0	Standard polar	33892256
Firibastat,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	3328.7	Semi standard non polar	33892256
Firibastat,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	3293.5	Standard non polar	33892256
Firibastat,2TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	5619.7	Standard polar	33892256
Firibastat,2TMS,isomer #4	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N[Si](C)(C)C	3351.9	Semi standard non polar	33892256
Firibastat,2TMS,isomer #4	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N[Si](C)(C)C	3326.1	Standard non polar	33892256
Firibastat,2TMS,isomer #4	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N[Si](C)(C)C	5439.1	Standard polar	33892256
Firibastat,2TMS,isomer #5	C[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O)[Si](C)(C)C	3362.0	Semi standard non polar	33892256
Firibastat,2TMS,isomer #5	C[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O)[Si](C)(C)C	3398.0	Standard non polar	33892256
Firibastat,2TMS,isomer #5	C[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O)[Si](C)(C)C	5848.0	Standard polar	33892256
Firibastat,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	3362.9	Semi standard non polar	33892256
Firibastat,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	3405.1	Standard non polar	33892256
Firibastat,3TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C	5210.2	Standard polar	33892256
Firibastat,3TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C	3383.3	Semi standard non polar	33892256
Firibastat,3TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C	3464.2	Standard non polar	33892256
Firibastat,3TMS,isomer #2	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C	4862.4	Standard polar	33892256
Firibastat,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(N)CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3429.7	Semi standard non polar	33892256
Firibastat,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(N)CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3525.1	Standard non polar	33892256
Firibastat,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(N)CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5385.9	Standard polar	33892256
Firibastat,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3423.1	Semi standard non polar	33892256
Firibastat,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3524.1	Standard non polar	33892256
Firibastat,3TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5386.1	Standard polar	33892256
Firibastat,3TMS,isomer #5	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3440.1	Semi standard non polar	33892256
Firibastat,3TMS,isomer #5	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3565.9	Standard non polar	33892256
Firibastat,3TMS,isomer #5	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5071.6	Standard polar	33892256
Firibastat,4TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C	3391.9	Semi standard non polar	33892256
Firibastat,4TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C	3562.1	Standard non polar	33892256
Firibastat,4TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N[Si](C)(C)C	4403.7	Standard polar	33892256
Firibastat,4TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3449.0	Semi standard non polar	33892256
Firibastat,4TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3637.1	Standard non polar	33892256
Firibastat,4TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4996.8	Standard polar	33892256
Firibastat,4TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3460.6	Semi standard non polar	33892256
Firibastat,4TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3689.1	Standard non polar	33892256
Firibastat,4TMS,isomer #3	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4583.8	Standard polar	33892256
Firibastat,4TMS,isomer #4	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3463.6	Semi standard non polar	33892256
Firibastat,4TMS,isomer #4	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3689.6	Standard non polar	33892256
Firibastat,4TMS,isomer #4	C[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4581.5	Standard polar	33892256
Firibastat,4TMS,isomer #5	C[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3586.5	Semi standard non polar	33892256
Firibastat,4TMS,isomer #5	C[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3777.1	Standard non polar	33892256
Firibastat,4TMS,isomer #5	C[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4775.3	Standard polar	33892256
Firibastat,5TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3461.3	Semi standard non polar	33892256
Firibastat,5TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3791.7	Standard non polar	33892256
Firibastat,5TMS,isomer #1	C[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4230.6	Standard polar	33892256
Firibastat,5TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3591.7	Semi standard non polar	33892256
Firibastat,5TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3904.6	Standard non polar	33892256
Firibastat,5TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4368.4	Standard polar	33892256
Firibastat,6TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3596.6	Semi standard non polar	33892256
Firibastat,6TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4014.9	Standard non polar	33892256
Firibastat,6TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCC(CSSCC(CCS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4062.6	Standard polar	33892256
Firibastat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O	3487.2	Semi standard non polar	33892256
Firibastat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O	3382.3	Standard non polar	33892256
Firibastat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O	6160.8	Standard polar	33892256
Firibastat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O	3501.2	Semi standard non polar	33892256
Firibastat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O	3409.2	Standard non polar	33892256
Firibastat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O	5976.9	Standard polar	33892256
Firibastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3793.4	Semi standard non polar	33892256
Firibastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3793.4	Standard non polar	33892256
Firibastat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	5748.7	Standard polar	33892256
Firibastat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(N)CCS(=O)(=O)O	3814.1	Semi standard non polar	33892256
Firibastat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(N)CCS(=O)(=O)O	3823.1	Standard non polar	33892256
Firibastat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(N)CCS(=O)(=O)O	5460.4	Standard polar	33892256
Firibastat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3810.6	Semi standard non polar	33892256
Firibastat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	3822.0	Standard non polar	33892256
Firibastat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	5460.1	Standard polar	33892256
Firibastat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N[Si](C)(C)C(C)(C)C	3803.2	Semi standard non polar	33892256
Firibastat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N[Si](C)(C)C(C)(C)C	3845.1	Standard non polar	33892256
Firibastat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N[Si](C)(C)C(C)(C)C	5215.5	Standard polar	33892256
Firibastat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3853.6	Semi standard non polar	33892256
Firibastat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3861.2	Standard non polar	33892256
Firibastat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(N)CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	5637.4	Standard polar	33892256
Firibastat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	4072.3	Semi standard non polar	33892256
Firibastat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	4231.1	Standard non polar	33892256
Firibastat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(N)CCS(=O)(=O)O[Si](C)(C)C(C)(C)C	5045.0	Standard polar	33892256
Firibastat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4083.5	Semi standard non polar	33892256
Firibastat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4248.3	Standard non polar	33892256
Firibastat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4734.6	Standard polar	33892256
Firibastat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(CSSCC(N)CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4129.8	Semi standard non polar	33892256
Firibastat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(CSSCC(N)CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4255.2	Standard non polar	33892256
Firibastat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(CSSCC(N)CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5175.8	Standard polar	33892256
Firibastat,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4122.1	Semi standard non polar	33892256
Firibastat,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4254.6	Standard non polar	33892256
Firibastat,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5180.4	Standard polar	33892256
Firibastat,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4133.7	Semi standard non polar	33892256
Firibastat,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4275.7	Standard non polar	33892256
Firibastat,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4885.3	Standard polar	33892256
Firibastat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4303.2	Semi standard non polar	33892256
Firibastat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4650.7	Standard non polar	33892256
Firibastat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4417.6	Standard polar	33892256
Firibastat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4327.4	Semi standard non polar	33892256
Firibastat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4659.0	Standard non polar	33892256
Firibastat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCC(N)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4870.3	Standard polar	33892256
Firibastat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4362.1	Semi standard non polar	33892256
Firibastat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4665.3	Standard non polar	33892256
Firibastat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4532.0	Standard polar	33892256
Firibastat,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4371.4	Semi standard non polar	33892256
Firibastat,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4665.6	Standard non polar	33892256
Firibastat,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4529.8	Standard polar	33892256
Firibastat,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4432.7	Semi standard non polar	33892256
Firibastat,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4648.2	Standard non polar	33892256
Firibastat,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCS(=O)(=O)O)CSSCC(CCS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4642.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Firibastat GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2920000000-9c6ef66db420a96bcedc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Firibastat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

8126791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9951180

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 Firibastat (HMDB0259481)

MOL for HMDB0259481 (Firibastat)

3D MOL for HMDB0259481 (Firibastat)

3D SDF for HMDB0259481 (Firibastat)

3D-SDF for HMDB0259481 (Firibastat)

PDB for HMDB0259481 (Firibastat)

3D PDB for HMDB0259481 (Firibastat)

SMILES for HMDB0259481 (Firibastat)

INCHI for HMDB0259481 (Firibastat)

Structure for HMDB0259481 (Firibastat)

3D Structure for HMDB0259481 (Firibastat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra