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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:45:33 UTC

Update Date

2021-09-26 23:00:57 UTC

HMDB ID

HMDB0249848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-

Description

Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- 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

HMDB0249848
     RDKit          3D
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)...
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.1623   -2.9054   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.9221   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.1122   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.1639   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.3497   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.3393   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.4829    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    0.6916    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    2.0017   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284   -0.4116   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    0.7834    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    1.3206    1.4363 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.5271    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.6056    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.1947    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.1582    0.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    0.4560    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.3012    3.1309 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.3700    2.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.0898    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    1.0168    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    0.6487   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    1.0369   -2.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131   -0.1261   -1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -3.2896   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -2.5453   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -3.8133   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.8829   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    2.8080    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    2.1867   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311    1.9895   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -0.3461   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -0.4536   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.3855   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810    1.8224    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    0.1082    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814    0.5255    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    1.3332    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.6761    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.0757    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.1517   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    1.0853    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    2.0068   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977   -0.7152   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15  3  1  0
 13  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
M  END

  Mrv1652309112108452D          

 24 25  0  0  0  0            999 V2000
   -2.5315   -1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    1.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.4305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249848

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(NC(=S)SCCC(O)=O)C=C2SC(=NC2=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20)

> <INCHI_KEY>
SGSGNVTYYAWSKN-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O3S3

> <MOLECULAR_WEIGHT>
384.53

> <EXACT_MASS>
384.063606034

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48295102155168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.778527054425152

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.010931132552177

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.518529992989859

> <JCHEM_PKA_STRONGEST_BASIC>
3.174204008841994

> <JCHEM_POLAR_SURFACE_AREA>
71.45

> <JCHEM_REFRACTIVITY>
103.3414

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249848
     RDKit          3D
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)...
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.1623   -2.9054   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.9221   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.1122   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.1639   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.3497   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.3393   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.4829    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    0.6916    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    2.0017   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284   -0.4116   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    0.7834    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    1.3206    1.4363 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.5271    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.6056    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.1947    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.1582    0.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    0.4560    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.3012    3.1309 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.3700    2.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.0898    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    1.0168    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    0.6487   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    1.0369   -2.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131   -0.1261   -1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -3.2896   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -2.5453   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -3.8133   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.8829   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    2.8080    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    2.1867   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311    1.9895   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -0.3461   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -0.4536   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.3855   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810    1.8224    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    0.1082    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814    0.5255    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    1.3332    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.6761    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.0757    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.1517   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    1.0853    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    2.0068   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977   -0.7152   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15  3  1  0
 13  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.725  -2.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.955  -0.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.622  -1.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.289   0.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.185   0.643   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.812   2.050   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -1.654   0.804   0.000  0.00  0.00           S+0
HETATM   14  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       2.667   3.080   0.000  0.00  0.00           S+0
HETATM   17  S   UNK     0       4.001   5.390   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    5                                                       
CONECT   14   10   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0249848
HETATM    1  C1  UNL     1       1.162  -2.905  -1.921  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.431  -1.922  -0.964  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.495  -1.112  -0.343  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.842  -1.164  -0.624  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.795  -0.350  -0.003  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.084  -0.339  -0.217  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.866   0.483   0.432  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.355   0.692   0.353  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.538   2.002  -0.418  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.928  -0.412  -0.451  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.003   0.783   1.689  1.00  0.00           C  
HETATM   12  S1  UNL     1      -2.743   1.321   1.436  1.00  0.00           S  
HETATM   13  C10 UNL     1      -1.311   0.527   0.926  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.058   0.606   1.237  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.978  -0.195   0.624  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.360  -0.158   0.862  1.00  0.00           N  
HETATM   17  C13 UNL     1       3.078   0.456   1.890  1.00  0.00           C  
HETATM   18  S2  UNL     1       2.364   1.301   3.131  1.00  0.00           S  
HETATM   19  S3  UNL     1       4.870   0.370   2.001  1.00  0.00           S  
HETATM   20  C14 UNL     1       5.655  -0.090   0.469  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.606   1.017   0.012  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.266   0.649  -1.244  1.00  0.00           C  
HETATM   23  O2  UNL     1       6.792   1.037  -2.333  1.00  0.00           O  
HETATM   24  O3  UNL     1       8.413  -0.126  -1.250  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.128  -3.290  -1.778  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.219  -2.545  -2.978  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.807  -3.813  -1.757  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.173  -1.883  -1.385  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.571   2.808   0.331  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.650   2.187  -1.049  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.431   1.990  -1.047  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.586  -0.346  -1.486  1.00  0.00           H  
HETATM   33  H9  UNL     1      -7.060  -0.454  -0.401  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.593  -1.386  -0.052  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.981   1.822   2.020  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.508   0.108   2.420  1.00  0.00           H  
HETATM   37  H13 UNL     1      -7.081   0.525   1.584  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.288   1.333   1.971  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.996  -0.676   0.158  1.00  0.00           H  
HETATM   40  H16 UNL     1       6.139  -1.076   0.499  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.885  -0.152  -0.354  1.00  0.00           H  
HETATM   42  H18 UNL     1       7.398   1.085   0.831  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.114   2.007  -0.049  1.00  0.00           H  
HETATM   44  H20 UNL     1       8.598  -0.715  -0.458  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   28
CONECT    5    6   13   13
CONECT    6    7    7
CONECT    7    8   12
CONECT    8    9   10   11
CONECT    9   29   30   31
CONECT   10   32   33   34
CONECT   11   35   36   37
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   38
CONECT   15   16
CONECT   16   17   39
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   40   41
CONECT   21   22   42   43
CONECT   22   23   23   24
CONECT   24   44
END

HMDB0249848
     RDKit          3D
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)...
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.1623   -2.9054   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.9221   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.1122   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.1639   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.3497   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.3393   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.4829    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    0.6916    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    2.0017   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284   -0.4116   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    0.7834    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    1.3206    1.4363 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.5271    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.6056    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.1947    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.1582    0.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    0.4560    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.3012    3.1309 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.3700    2.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.0898    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    1.0168    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    0.6487   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    1.0369   -2.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131   -0.1261   -1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -3.2896   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -2.5453   -2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -3.8133   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.8829   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    2.8080    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    2.1867   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311    1.9895   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -0.3461   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -0.4536   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.3855   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810    1.8224    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    0.1082    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814    0.5255    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    1.3332    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.6761    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.0757    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.1517   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983    1.0853    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    2.0068   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977   -0.7152   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15  3  1  0
 13  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀N₂O₃S₃

Average Molecular Weight

384.53

Monoisotopic Molecular Weight

384.063606034

IUPAC Name

3-{[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioyl]sulfanyl}propanoic acid

Traditional Name

3-{[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioyl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(NC(=S)SCCC(O)=O)C=C2SC(=NC2=C1)C(C)(C)C

InChI Identifier

InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20)

InChI Key

SGSGNVTYYAWSKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Methoxyaniline
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Azole
Heteroaromatic compound
Thiazole
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Sulfenyl compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.28	ALOGPS
logP	4.78	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	3.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.34 m³·mol⁻¹	ChemAxon
Polarizability	40.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	191.1	30932474
DeepCCS	[M-H]-	188.058	30932474
DeepCCS	[M-2H]-	223.426	30932474
DeepCCS	[M+Na]+	199.716	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	182.9	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	179.8	32859911
AllCCS	[M+Na-2H]-	179.6	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-	COC1=C(NC(=S)SCCC(O)=O)C=C2SC(=NC2=C1)C(C)(C)C	4825.9	Standard polar	33892256
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-	COC1=C(NC(=S)SCCC(O)=O)C=C2SC(=NC2=C1)C(C)(C)C	2822.0	Standard non polar	33892256
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-	COC1=C(NC(=S)SCCC(O)=O)C=C2SC(=NC2=C1)C(C)(C)C	3268.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-,2TMS,isomer #1	COC1=CC2=C(C=C1N(C(=S)SCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)SC(C(C)(C)C)=N2	3209.3	Semi standard non polar	33892256
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-,2TMS,isomer #1	COC1=CC2=C(C=C1N(C(=S)SCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)SC(C(C)(C)C)=N2	2895.3	Standard non polar	33892256
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-,2TMS,isomer #1	COC1=CC2=C(C=C1N(C(=S)SCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)SC(C(C)(C)C)=N2	4029.1	Standard polar	33892256
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-,2TBDMS,isomer #1	COC1=CC2=C(C=C1N(C(=S)SCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC(C(C)(C)C)=N2	3621.0	Semi standard non polar	33892256
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-,2TBDMS,isomer #1	COC1=CC2=C(C=C1N(C(=S)SCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC(C(C)(C)C)=N2	3305.2	Standard non polar	33892256
Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-,2TBDMS,isomer #1	COC1=CC2=C(C=C1N(C(=S)SCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC(C(C)(C)C)=N2	4037.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar3-8398000000-f4e11da80e496482c5cb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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

2299685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121980

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 Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)- (HMDB0249848)

MOL for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D MOL for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D SDF for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D-SDF for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

PDB for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D PDB for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

SMILES for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

INCHI for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

Structure for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

3D Structure for HMDB0249848 (Propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra