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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:30:16 UTC

Update Date

2021-09-26 23:15:55 UTC

HMDB ID

HMDB0258769

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tecarfarin

Description

Tecarfarin belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton. Based on a literature review very few articles have been published on Tecarfarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tecarfarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tecarfarin 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


  Mrv1652310211602312D          

 32 34  0  0  0  0            999 V2000
   -3.8743   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -0.2211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -1.7269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 32  1  0  0  0  0
M  END

HMDB0258769
     RDKit          3D
Tecarfarin
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.9343   -0.7852   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.0879   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    0.3262   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.7180   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -1.8879   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.5204    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.6007    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -1.4512    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.2051    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.0572    2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.3290    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.6999    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -1.9804    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -0.4166    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.4147   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -1.1016   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479    0.2192   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    1.2187   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.9250   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.8561    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.6287    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    2.6219    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.8858    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.7293    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576   -0.4359   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0208   -1.7054    0.2011 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -0.4205   -1.0379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381    0.3782    0.8235 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.4649   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    1.9509   -2.4932 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848    1.2617   -2.2433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925    2.2849   -0.5022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.4853   -3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -1.8585   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -0.6338   -2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -2.6057    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.3273    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    0.8923    3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.8266    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -2.8002    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -2.4667   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -1.9141   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.4112   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    2.2334   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.8718    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    1.5986    0.5224 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  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24  6  1  0
 21 11  1  0
 19 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 23 45  1  0
 24 46  1  0
M  END


  Mrv1652310211602312D          

 32 34  0  0  0  0            999 V2000
   -3.8743   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -0.2211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -1.7269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258769

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC(=O)C1=CC=C(CC2=C(O)C3=CC=CC=C3OC2=O)C=C1)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3

> <INCHI_KEY>
QFLNTQDOVCLQKW-UHFFFAOYSA-N

> <FORMULA>
C21H14F6O5

> <MOLECULAR_WEIGHT>
460.328

> <EXACT_MASS>
460.074542529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.109573548201396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]benzoate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.257749019666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.130627576580015

> <JCHEM_PKA_STRONGEST_BASIC>
-6.72142429123024

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
99.72789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258769
     RDKit          3D
Tecarfarin
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.9343   -0.7852   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.0879   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    0.3262   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.7180   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -1.8879   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.5204    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.6007    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -1.4512    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.2051    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.0572    2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.3290    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.6999    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -1.9804    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -0.4166    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.4147   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -1.1016   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479    0.2192   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    1.2187   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.9250   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.8561    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.6287    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    2.6219    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.8858    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.7293    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576   -0.4359   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0208   -1.7054    0.2011 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -0.4205   -1.0379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381    0.3782    0.8235 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.4649   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    1.9509   -2.4932 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848    1.2617   -2.2433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925    2.2849   -0.5022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.4853   -3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -1.8585   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -0.6338   -2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -2.6057    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.3273    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    0.8923    3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.8266    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -2.8002    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -2.4667   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -1.9141   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.4112   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    2.2334   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.8718    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    1.5986    0.5224 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  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24  6  1  0
 21 11  1  0
 19 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 23 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -7.232  -4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.772  -1.746   0.000  0.00  0.00           C+0
HETATM    4  F   UNK     0      -9.542  -0.413   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0     -10.106  -2.516   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0      -7.438  -0.976   0.000  0.00  0.00           F+0
HETATM    7  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0     -10.669  -4.620   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0     -10.743  -3.224   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -8.566  -5.184   0.000  0.00  0.00           F+0
HETATM   11  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30                                                            
CONECT   32   22                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0258769
HETATM    1  C1  UNL     1      -4.934  -0.785  -2.355  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.065   0.088  -1.118  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.840   0.326  -0.481  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.077  -0.718  -0.011  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.503  -1.888  -0.170  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.789  -0.520   0.664  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.065  -1.601   1.114  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.167  -1.451   1.762  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.708  -0.205   1.976  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.006   0.057   2.638  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.059   0.329   1.652  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.632  -0.700   0.947  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.209  -1.980   1.186  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.616  -0.417   0.021  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.208  -1.415  -0.699  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.193  -1.102  -1.621  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.548   0.219  -1.786  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.945   1.219  -1.055  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.968   0.925  -0.138  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.379   1.856   0.570  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.454   1.629   1.446  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.974   2.622   2.055  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.037   0.886   1.514  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.250   0.729   0.877  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.158  -0.436  -0.256  1.00  0.00           C  
HETATM   26  F1  UNL     1      -6.021  -1.705   0.201  1.00  0.00           F  
HETATM   27  F2  UNL     1      -7.320  -0.420  -1.038  1.00  0.00           F  
HETATM   28  F3  UNL     1      -6.438   0.378   0.824  1.00  0.00           F  
HETATM   29  C21 UNL     1      -5.576   1.465  -1.613  1.00  0.00           C  
HETATM   30  F4  UNL     1      -4.641   1.951  -2.493  1.00  0.00           F  
HETATM   31  F5  UNL     1      -6.785   1.262  -2.243  1.00  0.00           F  
HETATM   32  F6  UNL     1      -5.693   2.285  -0.502  1.00  0.00           F  
HETATM   33  H1  UNL     1      -5.637  -0.485  -3.148  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.075  -1.859  -2.102  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.909  -0.634  -2.758  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.468  -2.606   0.960  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.705  -2.327   2.111  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.945   0.892   3.368  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.344  -0.827   3.230  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.537  -2.800   0.750  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.929  -2.467  -0.571  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.633  -1.914  -2.167  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.327   0.411  -2.524  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.247   2.233  -1.209  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.366   1.872   1.671  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.819   1.599   0.522  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   25   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   24
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   23
CONECT   10   11   38   39
CONECT   11   12   12   21
CONECT   12   13   14
CONECT   13   40
CONECT   14   15   15   19
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20
CONECT   20   21
CONECT   21   22   22
CONECT   23   24   24   45
CONECT   24   46
CONECT   25   26   27   28
CONECT   29   30   31   32
END

HMDB0258769
     RDKit          3D
Tecarfarin
 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.9343   -0.7852   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.0879   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    0.3262   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.7180   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -1.8879   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.5204    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.6007    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -1.4512    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.2051    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.0572    2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.3290    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.6999    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -1.9804    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -0.4166    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.4147   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -1.1016   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479    0.2192   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    1.2187   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.9250   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.8561    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.6287    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    2.6219    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.8858    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.7293    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576   -0.4359   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0208   -1.7054    0.2011 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -0.4205   -1.0379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381    0.3782    0.8235 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    1.4649   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    1.9509   -2.4932 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848    1.2617   -2.2433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925    2.2849   -0.5022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.4853   -3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -1.8585   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -0.6338   -2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -2.6057    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.3273    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    0.8923    3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.8266    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -2.8002    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -2.4667   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -1.9141   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.4112   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    2.2334   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.8718    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    1.5986    0.5224 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  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
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  2 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24  6  1  0
 21 11  1  0
 19 14  1  0
  1 33  1  0
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 23 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]benzoic acid	Generator

Chemical Formula

C₂₁H₁₄F₆O₅

Average Molecular Weight

460.328

Monoisotopic Molecular Weight

460.074542529

IUPAC Name

1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]benzoate

Traditional Name

1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

CAS Registry Number

Not Available

SMILES

CC(OC(=O)C1=CC=C(CC2=C(O)C3=CC=CC=C3OC2=O)C=C1)(C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3

InChI Key

QFLNTQDOVCLQKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

4-hydroxycoumarins

Alternative Parents

Substituents

4-hydroxycoumarin
Benzoate ester
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Benzoyl
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organofluoride
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alkyl halide
Organooxygen compound
Alkyl fluoride
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)

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	4.71	ALOGPS
logP	5.26	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	5.13	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.73 m³·mol⁻¹	ChemAxon
Polarizability	37.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.473	30932474
DeepCCS	[M-H]-	193.115	30932474
DeepCCS	[M-2H]-	226.121	30932474
DeepCCS	[M+Na]+	201.624	30932474
AllCCS	[M+H]+	200.9	32859911
AllCCS	[M+H-H2O]+	198.4	32859911
AllCCS	[M+NH4]+	203.1	32859911
AllCCS	[M+Na]+	203.8	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tecarfarin	CC(OC(=O)C1=CC=C(CC2=C(O)C3=CC=CC=C3OC2=O)C=C1)(C(F)(F)F)C(F)(F)F	2903.3	Standard polar	33892256
Tecarfarin	CC(OC(=O)C1=CC=C(CC2=C(O)C3=CC=CC=C3OC2=O)C=C1)(C(F)(F)F)C(F)(F)F	2580.6	Standard non polar	33892256
Tecarfarin	CC(OC(=O)C1=CC=C(CC2=C(O)C3=CC=CC=C3OC2=O)C=C1)(C(F)(F)F)C(F)(F)F	2710.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tecarfarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fvi-2490100000-5bf974b3824e6cba72bc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tecarfarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tecarfarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tecarfarin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tecarfarin 10V, Positive-QTOF	splash10-02vi-0980700000-d51db6e16577f938ea36	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tecarfarin 20V, Positive-QTOF	splash10-004i-0590300000-17c3216cb2e05c8df8bd	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tecarfarin 40V, Positive-QTOF	splash10-00tk-4980000000-503b3a5b742e902d8185	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tecarfarin 10V, Negative-QTOF	splash10-0a4j-0380900000-3de8a75a37363259f48a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tecarfarin 20V, Negative-QTOF	splash10-0a4j-0481900000-44e9992c1fb46ee83a44	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tecarfarin 40V, Negative-QTOF	splash10-01q9-0920000000-e62ac92fa0b90ff19396	2017-07-26	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

DB12823

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26467760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tecarfarin

METLIN ID

Not Available

PubChem Compound

Not Available

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 Tecarfarin (HMDB0258769)

MOL for HMDB0258769 (Tecarfarin)

3D MOL for HMDB0258769 (Tecarfarin)

3D SDF for HMDB0258769 (Tecarfarin)

3D-SDF for HMDB0258769 (Tecarfarin)

PDB for HMDB0258769 (Tecarfarin)

3D PDB for HMDB0258769 (Tecarfarin)

SMILES for HMDB0258769 (Tecarfarin)

INCHI for HMDB0258769 (Tecarfarin)

Structure for HMDB0258769 (Tecarfarin)

3D Structure for HMDB0258769 (Tecarfarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra