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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:33:59 UTC

Update Date

2022-11-23 22:06:01 UTC

HMDB ID

HMDB0251919

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eribaxaban

Description

Eribaxaban belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Eribaxaban. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eribaxaban is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eribaxaban 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

  Mrv1652309112111342D          

 34 37  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -7.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -6.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -8.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -9.4705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -6.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -8.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -9.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -9.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919  -10.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -10.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -10.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305  -10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -6.6283    0.0000 F   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  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  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
M  END

HMDB0251919
     RDKit          3D
eribaxaban
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.5050   -3.4487   -3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -2.5526   -2.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.9895   -3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.4795   -3.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.0766   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -0.1824   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.0674   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.6922   -1.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.7233   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -0.0905    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0222    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.9416    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    1.0383    0.7241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5272    1.0070    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    1.1006    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068    1.2270    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    1.2583    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    1.1620   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    1.1902   -1.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    1.7628   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    1.6584   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.4776   -2.3310 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -1.0491   -1.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -0.9232   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -1.8323    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.1845    0.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.4358    2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.4609    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.1017    3.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.1160    4.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    1.5912    6.1165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    2.0180    3.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    1.6696    2.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -2.1339   -2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -3.9516   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.9347   -4.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -4.2631   -3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -2.3736   -4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -0.0875   -3.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.1622   -3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    0.9553   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.3729   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -0.8377    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.6402    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    0.9072    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9428    1.0735    3.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9210    1.3026    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676    1.3587   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    2.5065   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    0.9127    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -1.4345    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.7914    4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    2.9971    4.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    2.4002    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -3.0930   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.1048   -2.7426 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 23 34  1  0
 34  3  1  0
 21  9  1  0
 33 27  1  0
 18 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 20 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 32 53  1  0
 33 54  1  0
 34 55  1  0
 34 56  1  0
M  END

  Mrv1652309112111342D          

 34 37  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -7.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -6.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -8.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -9.4705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -6.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -8.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -9.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -9.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919  -10.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -10.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -10.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305  -10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -6.6283    0.0000 F   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  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  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251919

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(N(C1)C(=O)NC1=CC=C(Cl)C=C1)C(=O)NC1=C(F)C=C(C=C1)N1C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)

> <INCHI_KEY>
QQBKAVAGLMGMHI-UHFFFAOYSA-N

> <FORMULA>
C24H22ClFN4O4

> <MOLECULAR_WEIGHT>
484.91

> <EXACT_MASS>
484.1313611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.154559713422955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-(4-chlorophenyl)-N2-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.022227844333334

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.355562260973993

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.459693904543961

> <JCHEM_PKA_STRONGEST_BASIC>
-1.537969393441836

> <JCHEM_POLAR_SURFACE_AREA>
90.97999999999999

> <JCHEM_REFRACTIVITY>
128.79119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-(4-chlorophenyl)-N2-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251919
     RDKit          3D
eribaxaban
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.5050   -3.4487   -3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -2.5526   -2.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.9895   -3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.4795   -3.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.0766   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -0.1824   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.0674   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.6922   -1.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.7233   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -0.0905    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0222    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.9416    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    1.0383    0.7241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5272    1.0070    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    1.1006    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068    1.2270    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    1.2583    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    1.1620   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    1.1902   -1.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    1.7628   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    1.6584   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.4776   -2.3310 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -1.0491   -1.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -0.9232   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -1.8323    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.1845    0.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.4358    2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.4609    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.1017    3.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.1160    4.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    1.5912    6.1165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    2.0180    3.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    1.6696    2.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -2.1339   -2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -3.9516   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.9347   -4.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -4.2631   -3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -2.3736   -4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -0.0875   -3.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.1622   -3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    0.9553   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.3729   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -0.8377    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.6402    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    0.9072    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9428    1.0735    3.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9210    1.3026    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676    1.3587   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    2.5065   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    0.9127    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -1.4345    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.7914    4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    2.9971    4.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    2.4002    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -3.0930   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.1048   -2.7426 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 23 34  1  0
 34  3  1  0
 21  9  1  0
 33 27  1  0
 18 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 20 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 32 53  1  0
 33 54  1  0
 34 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.913 -10.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.437 -11.610   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.897 -11.610   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.421 -10.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.992 -12.856   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.619 -14.263   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.539 -12.695   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.445 -13.941   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.818 -15.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.723 -16.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.255 -16.432   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.881 -15.026   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.976 -13.780   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -4.160 -17.678   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       4.343 -12.856   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.716 -14.263   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.874 -12.695   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.779 -13.941   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.311 -13.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.216 -15.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.590 -16.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.058 -16.593   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.153 -15.347   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.495 -17.678   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      11.026 -17.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.932 -18.763   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.305 -20.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.774 -20.331   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.868 -19.085   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.337 -19.246   0.000  0.00  0.00           O+0
HETATM   34  F   UNK     0       8.937 -12.373   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    3                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   22                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0251919
HETATM    1  C1  UNL     1       0.505  -3.449  -3.551  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.985  -2.553  -2.599  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.143  -1.990  -3.112  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.020  -0.480  -3.256  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.241  -0.077  -1.797  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.934  -0.182  -1.065  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.872  -1.067  -0.162  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.085   0.692  -1.440  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.372   0.723  -0.855  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.813  -0.091   0.154  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.118   0.022   0.666  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.019   0.942   0.193  1.00  0.00           C  
HETATM   13  N2  UNL     1      -5.334   1.038   0.724  1.00  0.00           N  
HETATM   14  C10 UNL     1      -5.527   1.007   2.060  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.808   1.101   2.589  1.00  0.00           C  
HETATM   16  C12 UNL     1      -7.907   1.227   1.769  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.700   1.258   0.406  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.409   1.162  -0.076  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.217   1.190  -1.321  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.585   1.763  -0.821  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.310   1.658  -1.326  1.00  0.00           C  
HETATM   22  F1  UNL     1      -1.891   2.478  -2.331  1.00  0.00           F  
HETATM   23  N3  UNL     1       3.171  -1.049  -1.279  1.00  0.00           N  
HETATM   24  C17 UNL     1       3.832  -0.923  -0.013  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.613  -1.832   0.327  1.00  0.00           O  
HETATM   26  N4  UNL     1       3.619   0.185   0.831  1.00  0.00           N  
HETATM   27  C18 UNL     1       4.186   0.436   2.078  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.981  -0.461   2.730  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.507  -0.102   3.977  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.245   1.116   4.553  1.00  0.00           C  
HETATM   31 CL1  UNL     1       5.892   1.591   6.116  1.00  0.00          CL  
HETATM   32  C22 UNL     1       4.450   2.018   3.906  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.936   1.670   2.688  1.00  0.00           C  
HETATM   34  C24 UNL     1       3.325  -2.134  -2.210  1.00  0.00           C  
HETATM   35  H1  UNL     1      -0.418  -3.952  -3.240  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.428  -2.935  -4.534  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.271  -4.263  -3.706  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.396  -2.374  -4.113  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.800  -0.088  -3.914  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.988  -0.162  -3.509  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.635   0.955  -1.815  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.141   1.373  -2.219  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.148  -0.838   0.571  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.417  -0.640   1.459  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.655   0.907   2.697  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.943   1.073   3.664  1.00  0.00           H  
HETATM   47  H13 UNL     1      -8.921   1.303   2.146  1.00  0.00           H  
HETATM   48  H14 UNL     1      -8.568   1.359  -0.262  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.286   2.506  -1.217  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.929   0.913   0.450  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.238  -1.435   2.363  1.00  0.00           H  
HETATM   52  H18 UNL     1       6.146  -0.791   4.528  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.201   2.997   4.303  1.00  0.00           H  
HETATM   54  H20 UNL     1       3.292   2.400   2.163  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.236  -3.093  -1.625  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.293  -2.105  -2.743  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4   34   38
CONECT    4    5   39   40
CONECT    5    6   23   41
CONECT    6    7    7    8
CONECT    8    9   42
CONECT    9   10   10   21
CONECT   10   11   43
CONECT   11   12   12   44
CONECT   12   13   20
CONECT   13   14   18
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   19
CONECT   20   21   21   49
CONECT   21   22
CONECT   23   24   34
CONECT   24   25   25   26
CONECT   26   27   50
CONECT   27   28   28   33
CONECT   28   29   51
CONECT   29   30   30   52
CONECT   30   31   32
CONECT   32   33   33   53
CONECT   33   54
CONECT   34   55   56
END

HMDB0251919
     RDKit          3D
eribaxaban
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.5050   -3.4487   -3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -2.5526   -2.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.9895   -3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.4795   -3.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.0766   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -0.1824   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.0674   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.6922   -1.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.7233   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -0.0905    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0222    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.9416    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    1.0383    0.7241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5272    1.0070    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    1.1006    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068    1.2270    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    1.2583    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    1.1620   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    1.1902   -1.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    1.7628   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    1.6584   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.4776   -2.3310 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -1.0491   -1.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -0.9232   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -1.8323    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.1845    0.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.4358    2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.4609    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.1017    3.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.1160    4.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    1.5912    6.1165 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    2.0180    3.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    1.6696    2.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -2.1339   -2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -3.9516   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.9347   -4.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -4.2631   -3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -2.3736   -4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -0.0875   -3.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.1622   -3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    0.9553   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.3729   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -0.8377    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.6402    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    0.9072    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9428    1.0735    3.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9210    1.3026    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5676    1.3587   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    2.5065   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    0.9127    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -1.4345    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.7914    4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    2.9971    4.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    2.4002    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -3.0930   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.1048   -2.7426 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 23 34  1  0
 34  3  1  0
 21  9  1  0
 33 27  1  0
 18 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 20 49  1  0
 26 50  1  0
 28 51  1  0
 29 52  1  0
 32 53  1  0
 33 54  1  0
 34 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₂ClFN₄O₄

Average Molecular Weight

484.91

Monoisotopic Molecular Weight

484.1313611

IUPAC Name

N1-(4-chlorophenyl)-N2-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

Traditional Name

N1-(4-chlorophenyl)-N2-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

CAS Registry Number

Not Available

SMILES

COC1CC(N(C1)C(=O)NC1=CC=C(Cl)C=C1)C(=O)NC1=C(F)C=C(C=C1)N1C=CC=CC1=O

InChI Identifier

InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)

InChI Key

QQBKAVAGLMGMHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid amide
N-phenylurea
Anilide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine-1-carboxamide
N-arylamide
Halobenzene
Fluorobenzene
Dihydropyridine
Chlorobenzene
Pyridinone
Aryl halide
Aryl fluoride
Aryl chloride
Pyridine
Hydropyridine
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Heteroaromatic compound
Secondary carboxylic acid amide
Lactam
Tertiary amine
Urea
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organonitrogen compound
Organooxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organofluoride
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.35	ALOGPS
logP	3.02	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.79 m³·mol⁻¹	ChemAxon
Polarizability	48.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.596	30932474
DeepCCS	[M-H]-	208.201	30932474
DeepCCS	[M-2H]-	241.085	30932474
DeepCCS	[M+Na]+	216.509	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.9	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	203.2	32859911
AllCCS	[M+Na-2H]-	203.5	32859911
AllCCS	[M+HCOO]-	203.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
eribaxaban	COC1CC(N(C1)C(=O)NC1=CC=C(Cl)C=C1)C(=O)NC1=C(F)C=C(C=C1)N1C=CC=CC1=O	5313.3	Standard polar	33892256
eribaxaban	COC1CC(N(C1)C(=O)NC1=CC=C(Cl)C=C1)C(=O)NC1=C(F)C=C(C=C1)N1C=CC=CC1=O	3704.5	Standard non polar	33892256
eribaxaban	COC1CC(N(C1)C(=O)NC1=CC=C(Cl)C=C1)C(=O)NC1=C(F)C=C(C=C1)N1C=CC=CC1=O	4399.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
eribaxaban,1TMS,isomer #1	COC1CC(C(=O)NC2=CC=C(N3C=CC=CC3=O)C=C2F)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1	3887.2	Semi standard non polar	33892256
eribaxaban,1TMS,isomer #1	COC1CC(C(=O)NC2=CC=C(N3C=CC=CC3=O)C=C2F)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1	3593.9	Standard non polar	33892256
eribaxaban,1TMS,isomer #1	COC1CC(C(=O)NC2=CC=C(N3C=CC=CC3=O)C=C2F)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1	5186.2	Standard polar	33892256
eribaxaban,1TMS,isomer #2	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C)N(C(=O)NC2=CC=C(Cl)C=C2)C1	3944.1	Semi standard non polar	33892256
eribaxaban,1TMS,isomer #2	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C)N(C(=O)NC2=CC=C(Cl)C=C2)C1	3709.8	Standard non polar	33892256
eribaxaban,1TMS,isomer #2	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C)N(C(=O)NC2=CC=C(Cl)C=C2)C1	5182.6	Standard polar	33892256
eribaxaban,2TMS,isomer #1	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1	3723.8	Semi standard non polar	33892256
eribaxaban,2TMS,isomer #1	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1	3636.2	Standard non polar	33892256
eribaxaban,2TMS,isomer #1	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C1	4730.3	Standard polar	33892256
eribaxaban,1TBDMS,isomer #1	COC1CC(C(=O)NC2=CC=C(N3C=CC=CC3=O)C=C2F)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1	4133.6	Semi standard non polar	33892256
eribaxaban,1TBDMS,isomer #1	COC1CC(C(=O)NC2=CC=C(N3C=CC=CC3=O)C=C2F)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1	3784.7	Standard non polar	33892256
eribaxaban,1TBDMS,isomer #1	COC1CC(C(=O)NC2=CC=C(N3C=CC=CC3=O)C=C2F)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1	5172.9	Standard polar	33892256
eribaxaban,1TBDMS,isomer #2	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C(C)(C)C)N(C(=O)NC2=CC=C(Cl)C=C2)C1	4191.2	Semi standard non polar	33892256
eribaxaban,1TBDMS,isomer #2	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C(C)(C)C)N(C(=O)NC2=CC=C(Cl)C=C2)C1	3937.5	Standard non polar	33892256
eribaxaban,1TBDMS,isomer #2	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C(C)(C)C)N(C(=O)NC2=CC=C(Cl)C=C2)C1	5168.7	Standard polar	33892256
eribaxaban,2TBDMS,isomer #1	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C(C)(C)C)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1	4171.1	Semi standard non polar	33892256
eribaxaban,2TBDMS,isomer #1	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C(C)(C)C)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1	4058.1	Standard non polar	33892256
eribaxaban,2TBDMS,isomer #1	COC1CC(C(=O)N(C2=CC=C(N3C=CC=CC3=O)C=C2F)[Si](C)(C)C(C)(C)C)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C1	4759.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eribaxaban GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-9273000000-e6abd1276729b722137d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eribaxaban GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Eribaxaban 10V, Positive-QTOF	splash10-001i-0009000000-be6f30bb20f0e024c17c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribaxaban 20V, Positive-QTOF	splash10-0uea-2319100000-59c75fe2b6b5e495098c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribaxaban 40V, Positive-QTOF	splash10-0udi-2951100000-4af025c81750ca934dbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribaxaban 10V, Negative-QTOF	splash10-03di-0109200000-3b659c8ae610a542a97b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribaxaban 20V, Negative-QTOF	splash10-03e9-3379700000-3a2e95dbe1fcf783534f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eribaxaban 40V, Negative-QTOF	splash10-003s-9652300000-96e0189bee6009a23342	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22376162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57448115

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 Eribaxaban (HMDB0251919)

MOL for HMDB0251919 (Eribaxaban)

3D MOL for HMDB0251919 (Eribaxaban)

3D SDF for HMDB0251919 (Eribaxaban)

3D-SDF for HMDB0251919 (Eribaxaban)

PDB for HMDB0251919 (Eribaxaban)

3D PDB for HMDB0251919 (Eribaxaban)

SMILES for HMDB0251919 (Eribaxaban)

INCHI for HMDB0251919 (Eribaxaban)

Structure for HMDB0251919 (Eribaxaban)

3D Structure for HMDB0251919 (Eribaxaban)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra