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Showing metabocard for cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline (HMDB0032201)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:27 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032201
Secondary Accession Numbers
  • HMDB32201
Metabolite Identification
Common Namecis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline
Descriptioncis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline, also known as (z+e)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazoline, belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline.
Structure
Data?1563862231
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

  Mrv0541 02241221302D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

HMDB0032201
     RDKit          3D
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9295   -0.9230   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -0.3150   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -0.5909    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.0170    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.0043    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.6131   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    1.0985   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    2.5929   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.4420    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.7955   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.4870    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.0797    1.4718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.3382   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.1174   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.7438   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.8108   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.7656   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.6725    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.7070    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.1393    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.9376    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.0815   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.1655   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    2.6229    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.9049   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.1249    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.4271   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.4675   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.0097    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.7348    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.2476    1.3735 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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3D SDF for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

  Mrv0541 02241221302D          

 12 12  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032201

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1=NC(C)C(CC)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3

> <INCHI_KEY>
RFBWQYHRQKASFM-UHFFFAOYSA-N

> <FORMULA>
C10H19NS

> <MOLECULAR_WEIGHT>
185.33

> <EXACT_MASS>
185.123820303

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.36121634145885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)-5-ethyl-4-methyl-4,5-dihydro-1,3-thiazole

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.500244060333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.497341768952448

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
56.0327

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-4-methyl-2-(sec-butyl)-4,5-dihydro-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

HMDB0032201
     RDKit          3D
cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9295   -0.9230   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -0.3150   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -0.5909    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.0170    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.0043    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.6131   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    1.0985   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    2.5929   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.4420    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.7955   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.4870    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.0797    1.4718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.3382   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.1174   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.7438   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.8108   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.7656   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.6725    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.7070    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.1393    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.9376    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.0815   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.1655   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    2.6229    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.9049   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.1249    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.4271   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.4675   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.0097    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.7348    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.2476    1.3735 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.172  -2.621   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

COMPND    HMDB0032201
HETATM    1  C1  UNL     1      -3.929  -0.923  -0.988  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.569  -0.315  -0.990  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.806  -0.591   0.294  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.578  -0.017   1.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.417  -0.004   0.197  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.088   0.613  -0.751  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.378   1.099  -0.706  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.306   2.593  -0.351  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.213   0.442   0.348  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.893  -0.795  -0.220  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.740  -1.487   0.797  1.00  0.00           C  
HETATM   12  S1  UNL     1       0.849  -0.080   1.472  1.00  0.00           S  
HETATM   13  H1  UNL     1      -4.161  -1.338  -1.988  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.668  -0.117  -0.808  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.996  -1.744  -0.268  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.969  -0.811  -1.804  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.546   0.766  -1.203  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.688  -1.673   0.459  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.421  -0.707   1.664  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.958   0.139   2.349  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.041   0.938   1.099  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.925   1.081  -1.683  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.869   3.166  -1.173  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.665   2.623   0.578  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.302   2.905  -0.040  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.899   1.125   0.841  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.558  -0.427  -1.035  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.135  -1.467  -0.622  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.572  -2.010   0.248  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.178  -0.735   1.471  1.00  0.00           H  
HETATM   31  H19 UNL     1       3.175  -2.248   1.374  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   12   26
CONECT   10   11   27   28
CONECT   11   29   30   31
END
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SMILES for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

CCC(C)C1=NC(C)C(CC)S1
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INCHI for HMDB0032201 (cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline)

InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Z+E)-5-ethyl-4-methyl-2-(1-methyl propyl) thiazolineHMDB
Chemical FormulaC10H19NS
Average Molecular Weight185.33
Monoisotopic Molecular Weight185.123820303
IUPAC Name2-(butan-2-yl)-5-ethyl-4-methyl-4,5-dihydro-1,3-thiazole
Traditional Name5-ethyl-4-methyl-2-(sec-butyl)-4,5-dihydro-1,3-thiazole
CAS Registry Number83418-54-6
SMILES
CCC(C)C1=NC(C)C(CC)S1
InChI Identifier
InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-9H,5-6H2,1-4H3
InChI KeyRFBWQYHRQKASFM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
Alternative Parents
Substituents
  • Meta-thiazoline
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009182
KNApSAcK IDNot Available
Chemspider ID21105901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751266
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. (). EAFUS: Everything Added to Food in the United States.. .