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Showing metabocard for Triacsin C (HMDB0259140)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:36:28 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259140
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriacsin C
DescriptionN-[2-(undeca-2,4,7-trien-1-ylidene)hydrazin-1-ylidene]hydroxylamine belongs to the class of organic compounds known as organonitrogen compounds. These are organic compounds containing a nitrogen atom. Based on a literature review very few articles have been published on N-[2-(undeca-2,4,7-trien-1-ylidene)hydrazin-1-ylidene]hydroxylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triacsin c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triacsin C 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259140 (Triacsin C)


  Mrv1533004191520312D          

 15 14  0  0  0  0            999 V2000
    8.2500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
M  END
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3D MOL for HMDB0259140 (Triacsin C)

HMDB0259140
     RDKit          3D
triacsin c
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.6426    0.2800   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936   -0.1554   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.6741   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.1963    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.8239    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -1.3208    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -0.4601    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.9718    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.1211    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -0.6153   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    0.2775   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.1866   -0.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227    0.6308   -1.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1970    1.5218   -0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305    1.7080    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277   -0.6473   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    0.7783   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982    0.8894   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.2183   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -0.1137    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    0.5441   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.7634   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    0.7259   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -1.3587    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -1.2818    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -2.3527    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.6039    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.0463    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    0.9606    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.6749   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    1.3312   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    2.4632    1.3173 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 15 32  1  0
M  END
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3D SDF for HMDB0259140 (Triacsin C)


  Mrv1533004191520312D          

 15 14  0  0  0  0            999 V2000
    8.2500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0259140

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC=CCC=CC=CC=NN=NO

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)

> <INCHI_KEY>
NKTGCVUIESDXPU-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O

> <MOLECULAR_WEIGHT>
207.277

> <EXACT_MASS>
207.137162179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.036719925979526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(undeca-2,4,7-trien-1-ylidene)hydrazin-1-ylidene]hydroxylamine

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
3.63078926

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.531850379251804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3871561104102796

> <JCHEM_POLAR_SURFACE_AREA>
57.31

> <JCHEM_REFRACTIVITY>
69.7298

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(undeca-2,4,7-trien-1-ylidene)hydrazin-1-ylidene]hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259140 (Triacsin C)

HMDB0259140
     RDKit          3D
triacsin c
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.6426    0.2800   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936   -0.1554   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    0.6741   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.1963    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.8239    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -1.3208    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -0.4601    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.9718    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.1211    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -0.6153   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    0.2775   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.1866   -0.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227    0.6308   -1.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1970    1.5218   -0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305    1.7080    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277   -0.6473   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    0.7783   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982    0.8894   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.2183   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -0.1137    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    0.5441   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.7634   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    0.7259   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -1.3587    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -1.2818    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -2.3527    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.6039    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.0463    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    0.9606    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.6749   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    1.3312   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    2.4632    1.3173 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 15 32  1  0
M  END
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PDB for HMDB0259140 (Triacsin C)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      15.400   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.090   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0259140 (Triacsin C)

COMPND    HMDB0259140
HETATM    1  C1  UNL     1      -5.643   0.280  -0.998  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.394  -0.155  -0.259  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.204   0.674  -0.598  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.028   0.196   0.162  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.130  -0.824   0.997  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.944  -1.321   1.776  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.231  -0.460   1.401  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.314  -0.972   0.856  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.420  -0.121   0.509  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.514  -0.615  -0.038  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.604   0.277  -0.372  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.664  -0.187  -0.900  1.00  0.00           N  
HETATM   13  N2  UNL     1       6.723   0.631  -1.232  1.00  0.00           N  
HETATM   14  N3  UNL     1       7.197   1.522  -0.488  1.00  0.00           N  
HETATM   15  O1  UNL     1       6.630   1.708   0.750  1.00  0.00           O  
HETATM   16  H1  UNL     1      -6.228  -0.647  -1.221  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.414   0.778  -1.949  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.298   0.889  -0.332  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.167  -1.218  -0.502  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.619  -0.114   0.823  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.938   0.544  -1.687  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.373   1.763  -0.480  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.093   0.726  -0.005  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.051  -1.359   1.174  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.134  -1.282   2.870  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.694  -2.353   1.496  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.201   0.604   1.577  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.385  -2.046   0.660  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.353   0.961   0.703  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.577  -1.675  -0.228  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.510   1.331  -0.170  1.00  0.00           H  
HETATM   32  H17 UNL     1       7.028   2.463   1.317  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    5   23
CONECT    5    6   24
CONECT    6    7   25   26
CONECT    7    8    8   27
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13
CONECT   13   14   14
CONECT   14   15
CONECT   15   32
END
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SMILES for HMDB0259140 (Triacsin C)

CCCC=CCC=CC=CC=NN=NO
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INCHI for HMDB0259140 (Triacsin C)

InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H17N3O
Average Molecular Weight207.277
Monoisotopic Molecular Weight207.137162179
IUPAC NameN-[2-(undeca-2,4,7-trien-1-ylidene)hydrazin-1-ylidene]hydroxylamine
Traditional NameN-[2-(undeca-2,4,7-trien-1-ylidene)hydrazin-1-ylidene]hydroxylamine
CAS Registry NumberNot Available
SMILES
CCCC=CCC=CC=CC=NN=NO
InChI Identifier
InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)
InChI KeyNKTGCVUIESDXPU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organonitrogen compounds. These are organic compounds containing a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassNot Available
Direct ParentOrganonitrogen compounds
Alternative Parents
Substituents
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP5.37ALOGPS
logP3.63ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.53ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.31 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.73 m³·mol⁻¹ChemAxon
Polarizability24.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.22230932474
DeepCCS[M-H]-143.36130932474
DeepCCS[M-2H]-180.03730932474
DeepCCS[M+Na]+155.44230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
triacsin cCCCC=CCC=CC=CC=NN=NO2639.6Standard polar33892256
triacsin cCCCC=CCC=CC=CC=NN=NO1739.9Standard non polar33892256
triacsin cCCCC=CCC=CC=CC=NN=NO2029.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triacsin C GC-MS (Non-derivatized) - 70eV, Positivesplash10-07fr-9800000000-4075307d57e9737a84cf2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triacsin C GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID5341
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5542
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 ]