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Showing metabocard for Dehydrotremetone (HMDB0250959)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:07:02 UTC
Update Date2021-09-26 23:02:42 UTC
HMDB IDHMDB0250959
Secondary Accession NumbersNone
Metabolite Identification
Common NameDehydrotremetone
Description1-[2-(prop-1-en-2-yl)-1-benzofuran-5-yl]ethan-1-one belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 1-[2-(prop-1-en-2-yl)-1-benzofuran-5-yl]ethan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dehydrotremetone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dehydrotremetone 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 HMDB0250959 (Dehydrotremetone)


  Mrv1533004201503272D          

 15 16  0  0  0  0            999 V2000
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   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
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   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 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250959 (Dehydrotremetone)

HMDB0250959
     RDKit          3D
Dehydrotremetone
 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.2905   -1.0952    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -0.0046    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    1.3092    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -0.1061    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    0.9342    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    0.3966    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    0.9176    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0801   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.5828   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.3017   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.8153   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.2965   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -1.8128   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -0.9718   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -1.2196   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -2.0874    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -1.0517    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.6586    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    2.0744   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    1.2495    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    1.9755    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.9880    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -0.8067    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    0.2291   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.1228   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.9862   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -2.8962   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
 14  6  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0250959 (Dehydrotremetone)


  Mrv1533004201503272D          

 15 16  0  0  0  0            999 V2000
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   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
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   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 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250959

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1=CC2=CC(=CC=C2O1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3

> <INCHI_KEY>
DMYZBECNVZSNRN-UHFFFAOYSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.237

> <EXACT_MASS>
200.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.455675619802314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(prop-1-en-2-yl)-1-benzofuran-5-yl]ethan-1-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.6461145319999995

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.97661920082476

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9196430983407815

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
59.14769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydrotremetone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250959 (Dehydrotremetone)

HMDB0250959
     RDKit          3D
Dehydrotremetone
 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.2905   -1.0952    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -0.0046    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    1.3092    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -0.1061    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    0.9342    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    0.3966    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    0.9176    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0801   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.5828   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.3017   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.8153   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.2965   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -1.8128   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -0.9718   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -1.2196   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -2.0874    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -1.0517    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.6586    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    2.0744   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    1.2495    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    1.9755    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.9880    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -0.8067    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    0.2291   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -1.1228   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -1.9862   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -2.8962   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
 14  6  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0250959 (Dehydrotremetone)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.925  -2.073   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    4                                                       
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0250959 (Dehydrotremetone)

COMPND    HMDB0250959
HETATM    1  C1  UNL     1      -4.290  -1.095   0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.560  -0.005   0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.199   1.309   0.392  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.121  -0.106   0.122  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.196   0.934   0.172  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.066   0.397   0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.337   0.918   0.017  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.422   0.080  -0.134  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.788   0.583  -0.166  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.954  -0.302  -0.327  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.975   1.815  -0.050  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.194  -1.297  -0.262  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.909  -1.813  -0.236  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.149  -0.972  -0.086  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.455  -1.220  -0.032  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.886  -2.087   0.027  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.385  -1.052   0.224  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.976   1.659   1.436  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.825   2.074  -0.323  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.305   1.249   0.298  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.421   1.975   0.293  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.509   1.988   0.116  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.221  -0.807   0.620  1.00  0.00           H  
HETATM   24  H9  UNL     1       5.840   0.229  -0.735  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.744  -1.123  -1.057  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.024  -1.986  -0.382  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.785  -2.896  -0.340  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3    4
CONECT    3   18   19   20
CONECT    4    5    5   15
CONECT    5    6   21
CONECT    6    7    7   14
CONECT    7    8   22
CONECT    8    9   12   12
CONECT    9   10   11   11
CONECT   10   23   24   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15
END
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SMILES for HMDB0250959 (Dehydrotremetone)

CC(=C)C1=CC2=CC(=CC=C2O1)C(C)=O
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INCHI for HMDB0250959 (Dehydrotremetone)

InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H12O2
Average Molecular Weight200.237
Monoisotopic Molecular Weight200.083729626
IUPAC Name1-[2-(prop-1-en-2-yl)-1-benzofuran-5-yl]ethan-1-one
Traditional Namedehydrotremetone
CAS Registry NumberNot Available
SMILES
CC(=C)C1=CC2=CC(=CC=C2O1)C(C)=O
InChI Identifier
InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3
InChI KeyDMYZBECNVZSNRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP2.85ALOGPS
logP2.65ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)15.98ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.15 m³·mol⁻¹ChemAxon
Polarizability22.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.85330932474
DeepCCS[M-H]-142.49530932474
DeepCCS[M-2H]-176.83330932474
DeepCCS[M+Na]+151.77330932474
AllCCS[M+H]+142.032859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-145.832859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DehydrotremetoneCC(=C)C1=CC2=CC(=CC=C2O1)C(C)=O2532.6Standard polar33892256
DehydrotremetoneCC(=C)C1=CC2=CC(=CC=C2O1)C(C)=O1706.5Standard non polar33892256
DehydrotremetoneCC(=C)C1=CC2=CC(=CC=C2O1)C(C)=O1754.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrotremetone GC-MS (Non-derivatized) - 70eV, Positivesplash10-001u-3910000000-309cc844bfed6d3ff9fb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrotremetone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrotremetone 10V, Positive-QTOFsplash10-0udi-0190000000-f36336353cdf007a91aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrotremetone 20V, Positive-QTOFsplash10-0udi-0490000000-04ca810aa36ddc4bcf252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrotremetone 40V, Positive-QTOFsplash10-0aov-2900000000-21aeb315e8423e55e1a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrotremetone 10V, Negative-QTOFsplash10-0002-0900000000-85db899e345a8672fcfe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrotremetone 20V, Negative-QTOFsplash10-052b-0900000000-42fb7b663accbce76c7b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrotremetone 40V, Negative-QTOFsplash10-00l7-0900000000-bc46c5a7d05ebdc5fa942021-10-12Wishart 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 IDC00002395
Chemspider ID287206
KEGG Compound IDC08741
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]