Hmdb loader

Showing metabocard for Thiochrome (HMDB0259006)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:54:13 UTC
Update Date2021-09-26 23:16:17 UTC
HMDB IDHMDB0259006
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiochrome
DescriptionThiochrome belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. Pyrimidines and pyrimidine derivatives are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms. Based on a literature review very few articles have been published on Thiochrome. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiochrome is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiochrome 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259006 (Thiochrome)

  Mrv1533004171515412D          

 18 20  0  0  0  0            999 V2000
    1.5983   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259006 (Thiochrome)

HMDB0259006
     RDKit          3D
Thiochrome
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.4132   -1.7338    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.6191   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.1325   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    0.0678   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    1.4205   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    1.6673    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    1.3325   -1.7787 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.7237   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    1.1523   -1.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    0.5051   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.9197   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.3421    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    0.8075    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.6816    1.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -1.1437    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -0.5484    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0847    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.3403   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -2.2339   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -2.5065    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -1.3381    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -0.1349   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -0.7110   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    2.2436   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    1.3795   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    2.6160    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    0.9494    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    1.8209   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    0.1391   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -1.9787    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -0.9956    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -2.1693    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18  8  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
M  END
Download

3D SDF for HMDB0259006 (Thiochrome)

  Mrv1533004171515412D          

 18 20  0  0  0  0            999 V2000
    1.5983   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259006

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCO)SC2=NC3=NC(C)=NC=C3CN12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3

> <INCHI_KEY>
GTQXMAIXVFLYKF-UHFFFAOYSA-N

> <FORMULA>
C12H14N4OS

> <MOLECULAR_WEIGHT>
262.33

> <EXACT_MASS>
262.088832261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.165980747086508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0³,⁷]trideca-1(13),2,5,9,11-pentaen-5-yl}ethan-1-ol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.517401492333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.45779923264425

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.898777327082726

> <JCHEM_PKA_STRONGEST_BASIC>
3.903643164491303

> <JCHEM_POLAR_SURFACE_AREA>
61.61000000000001

> <JCHEM_REFRACTIVITY>
77.08249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0³,⁷]trideca-1(13),2,5,9,11-pentaen-5-yl}ethanol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259006 (Thiochrome)

HMDB0259006
     RDKit          3D
Thiochrome
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.4132   -1.7338    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.6191   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.1325   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    0.0678   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    1.4205   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    1.6673    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    1.3325   -1.7787 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.7237   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    1.1523   -1.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    0.5051   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.9197   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.3421    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    0.8075    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.6816    1.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -1.1437    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -0.5484    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0847    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.3403   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -2.2339   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -2.5065    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -1.3381    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -0.1349   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -0.7110   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    2.2436   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    1.3795   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    2.6160    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    0.9494    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    1.8209   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    0.1391   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -1.9787    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -0.9956    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -2.1693    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18  8  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
M  END
Download

PDB for HMDB0259006 (Thiochrome)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.983  -6.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.014  -3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.244  -4.947   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.296  -4.947   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       3.459  -2.367   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.925  -2.073   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.259  -4.383   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.924  -4.383   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2    8                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
Download

3D PDB for HMDB0259006 (Thiochrome)

COMPND    HMDB0259006
HETATM    1  C1  UNL     1      -2.413  -1.734   0.557  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.710  -0.619  -0.221  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.422   0.132  -1.010  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.891   0.068  -1.284  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.467   1.420  -0.868  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.242   1.667   0.471  1.00  0.00           O  
HETATM    7  S1  UNL     1      -1.352   1.333  -1.779  1.00  0.00           S  
HETATM    8  C6  UNL     1       0.131   0.724  -0.933  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.344   1.152  -1.019  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.345   0.505  -0.250  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.642   0.920  -0.304  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.613   0.342   0.400  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.013   0.808   0.326  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.278  -0.682   1.183  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.030  -1.144   1.288  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.988  -0.548   0.553  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.636  -1.085   0.697  1.00  0.00           C  
HETATM   18  N4  UNL     1      -0.334  -0.340  -0.146  1.00  0.00           N  
HETATM   19  H1  UNL     1      -3.146  -2.234  -0.096  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.698  -2.507   0.876  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.934  -1.338   1.426  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.112  -0.135  -2.345  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.370  -0.711  -0.661  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.015   2.244  -1.455  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.548   1.379  -1.108  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.240   2.616   0.698  1.00  0.00           H  
HETATM   27  H9  UNL     1       6.465   0.949   1.332  1.00  0.00           H  
HETATM   28  H10 UNL     1       6.067   1.821  -0.163  1.00  0.00           H  
HETATM   29  H11 UNL     1       6.641   0.139  -0.299  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.788  -1.979   1.933  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.349  -0.996   1.772  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.565  -2.169   0.429  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   18
CONECT    3    4    7
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6   26
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   27   28   29
CONECT   14   15
CONECT   15   16   16   30
CONECT   16   17
CONECT   17   18   31   32
END
Download

SMILES for HMDB0259006 (Thiochrome)

CC1=C(CCO)SC2=NC3=NC(C)=NC=C3CN12
Download

INCHI for HMDB0259006 (Thiochrome)

InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2,7-Dimethylthiochromine-8-ethanolHMDB
Chemical FormulaC12H14N4OS
Average Molecular Weight262.33
Monoisotopic Molecular Weight262.088832261
IUPAC Name2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0³,⁷]trideca-1(13),2,5,9,11-pentaen-5-yl}ethan-1-ol
Traditional Name2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0³,⁷]trideca-1(13),2,5,9,11-pentaen-5-yl}ethanol
CAS Registry NumberNot Available
SMILES
CC1=C(CCO)SC2=NC3=NC(C)=NC=C3CN12
InChI Identifier
InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3
InChI KeyGTQXMAIXVFLYKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. Pyrimidines and pyrimidine derivatives are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidines and pyrimidine derivatives
Alternative Parents
Substituents
  • Pyrimidine
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Isothiourea
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiochrome GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ed-7690000000-1660c3bc63231b0418122021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiochrome GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiochrome GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiochrome GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID60072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiochrome
METLIN IDNot Available
PubChem Compound66706
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]