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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:05:48 UTC

Update Date

2021-09-26 23:04:42 UTC

HMDB ID

HMDB0252245

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Roxadustat

Description

Roxadustat, also known as ASP1517 or FG 4592, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Roxadustat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Roxadustat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Roxadustat 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


  Mrv1652306131721582D          

 26 28  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
  5 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
M  END

HMDB0252245
     RDKit          3D
Roxadustat
 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.4551   -3.2565    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -1.9809    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -1.9547    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.7866    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.9292   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.1133   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.1114   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.1918   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    1.0808   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    2.1471   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    1.0820   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.4133    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.5904    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.4238    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    1.5982    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.5862    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.4174    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.3425    1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    0.4531    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -0.6311   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947   -0.4645   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2490    0.7623   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230    1.8607   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    1.7077   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -0.7494    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -0.7836    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -3.3793   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -3.3828    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -4.0803    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    1.0871   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -0.9452    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -0.6140   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    0.3202   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    2.5069    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5425    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    2.5118    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -1.6126   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -1.3396   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023    0.9238   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    2.8593   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.5874    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.7205    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  4 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  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26  2  1  0
 26 14  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END


  Mrv1652306131721582D          

 26 28  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
  5 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
M  END
> <DATABASE_ID>
HMDB0252245

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(C(=O)NCC(O)=O)=C(O)C2=CC=C(OC3=CC=CC=C3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)

> <INCHI_KEY>
YOZBGTLTNGAVFU-UHFFFAOYSA-N

> <FORMULA>
C19H16N2O5

> <MOLECULAR_WEIGHT>
352.346

> <EXACT_MASS>
352.105921623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65366005671198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.339588310164029

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.05853468078214

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3496911328616368

> <JCHEM_PKA_STRONGEST_BASIC>
2.2373442720052696

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
92.85220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252245
     RDKit          3D
Roxadustat
 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.4551   -3.2565    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -1.9809    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -1.9547    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.7866    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.9292   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.1133   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.1114   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.1918   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    1.0808   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    2.1471   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    1.0820   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.4133    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.5904    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.4238    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    1.5982    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.5862    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.4174    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.3425    1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    0.4531    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -0.6311   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947   -0.4645   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2490    0.7623   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230    1.8607   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    1.7077   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -0.7494    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -0.7836    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -3.3793   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -3.3828    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -4.0803    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    1.0871   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -0.9452    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -0.6140   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    0.3202   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    2.5069    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5425    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    2.5118    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -1.6126   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -1.3396   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023    0.9238   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    2.8593   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.5874    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.7205    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  4 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  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26  2  1  0
 26 14  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    2                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    9                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252245
HETATM    1  C1  UNL     1      -0.455  -3.257   0.366  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.319  -1.981   0.362  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.621  -1.955   0.106  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.355  -0.787   0.096  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.762  -0.929  -0.200  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.236  -2.113  -0.434  1.00  0.00           O  
HETATM    7  N2  UNL     1       4.711   0.111  -0.268  1.00  0.00           N  
HETATM    8  C5  UNL     1       6.128  -0.192  -0.585  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.869   1.081  -0.584  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.262   2.147  -0.338  1.00  0.00           O  
HETATM   11  O3  UNL     1       8.227   1.082  -0.854  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.756   0.413   0.356  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.450   1.590   0.356  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.386   0.424   0.630  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.280   1.598   0.901  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.652   1.586   1.172  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.344   0.417   1.173  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.714   0.342   1.437  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.556   0.453   0.329  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.964  -0.631  -0.397  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.795  -0.464  -1.483  1.00  0.00           C  
HETATM   22  C15 UNL     1      -6.249   0.762  -1.889  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.823   1.861  -1.138  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.991   1.708  -0.048  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.652  -0.749   0.899  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.300  -0.784   0.626  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.061  -3.379  -0.556  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.055  -3.383   1.289  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.288  -4.080   0.370  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.428   1.087  -0.097  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.531  -0.945   0.098  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.104  -0.614  -1.616  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.835   0.320  -0.536  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.150   2.507   0.523  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.238   2.543   0.908  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.153   2.512   1.381  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.607  -1.613  -0.081  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.114  -1.340  -2.055  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.902   0.924  -2.738  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.152   2.859  -1.414  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.668   2.587   0.530  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.165  -1.721   0.887  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4
CONECT    4    5   12   12
CONECT    5    6    6    7
CONECT    7    8   30
CONECT    8    9   31   32
CONECT    9   10   10   11
CONECT   11   33
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   15   26
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   25
CONECT   18   19
CONECT   19   20   20   24
CONECT   20   21   37
CONECT   21   22   22   38
CONECT   22   23   39
CONECT   23   24   24   40
CONECT   24   41
CONECT   25   26   26   42
END

HMDB0252245
     RDKit          3D
Roxadustat
 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.4551   -3.2565    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -1.9809    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -1.9547    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.7866    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.9292   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.1133   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.1114   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.1918   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    1.0808   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    2.1471   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    1.0820   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.4133    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.5904    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.4238    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    1.5982    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.5862    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.4174    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.3425    1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557    0.4531    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -0.6311   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947   -0.4645   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2490    0.7623   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230    1.8607   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    1.7077   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -0.7494    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -0.7836    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -3.3793   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -3.3828    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -4.0803    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    1.0871   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -0.9452    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -0.6140   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    0.3202   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    2.5069    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5425    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    2.5118    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -1.6126   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -1.3396   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023    0.9238   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    2.8593   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.5874    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.7205    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  4 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  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26  2  1  0
 26 14  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ASP1517	ChEBI
FG 4592	ChEBI
FG-4592	ChEBI
FG4592	ChEBI
HIF prolyl-hydroxylase inhibitor	ChEBI
Roxadustatum	ChEBI

Chemical Formula

C₁₉H₁₆N₂O₅

Average Molecular Weight

352.346

Monoisotopic Molecular Weight

352.105921623

IUPAC Name

2-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetic acid

Traditional Name

[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetic acid

CAS Registry Number

Not Available

SMILES

CC1=NC(C(=O)NCC(O)=O)=C(O)C2=CC=C(OC3=CC=CC=C3)C=C12

InChI Identifier

InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)

InChI Key

YOZBGTLTNGAVFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Diaryl ether
Isoquinoline
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Phenoxy compound
Phenol ether
Methylpyridine
Hydroxypyridine
Monocyclic benzene moiety
Pyridine
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	3.13	ALOGPS
logP	2.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.85 m³·mol⁻¹	ChemAxon
Polarizability	35.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	214.219	30932474
DeepCCS	[M+Na]+	189.446	30932474
AllCCS	[M+H]+	182.3	32859911
AllCCS	[M+H-H2O]+	179.3	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	183.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Roxadustat	CC1=NC(C(=O)NCC(O)=O)=C(O)C2=CC=C(OC3=CC=CC=C3)C=C12	4156.9	Standard polar	33892256
Roxadustat	CC1=NC(C(=O)NCC(O)=O)=C(O)C2=CC=C(OC3=CC=CC=C3)C=C12	3060.0	Standard non polar	33892256
Roxadustat	CC1=NC(C(=O)NCC(O)=O)=C(O)C2=CC=C(OC3=CC=CC=C3)C=C12	3378.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Roxadustat,3TMS,isomer #1	CC1=NC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=CC=C(OC3=CC=CC=C3)C=C12	3177.1	Semi standard non polar	33892256
Roxadustat,3TMS,isomer #1	CC1=NC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=CC=C(OC3=CC=CC=C3)C=C12	2880.5	Standard non polar	33892256
Roxadustat,3TMS,isomer #1	CC1=NC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=CC=C(OC3=CC=CC=C3)C=C12	3741.8	Standard polar	33892256
Roxadustat,3TBDMS,isomer #1	CC1=NC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC3=CC=CC=C3)C=C12	3800.3	Semi standard non polar	33892256
Roxadustat,3TBDMS,isomer #1	CC1=NC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC3=CC=CC=C3)C=C12	3512.3	Standard non polar	33892256
Roxadustat,3TBDMS,isomer #1	CC1=NC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC3=CC=CC=C3)C=C12	3963.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fv-4093000000-fb8a6b1f5c5136feaf02	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxadustat GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - Roxadustat 10V, Positive-QTOF	splash10-0udi-2039000000-cd9969e5c612549fa9cc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 20V, Positive-QTOF	splash10-0kdi-9383000000-67120c6cb116b502a371	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 40V, Positive-QTOF	splash10-0kdi-9540000000-9bfcbf5f6815f9092e6c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 10V, Negative-QTOF	splash10-0udi-1039000000-dcf3074c074343cdd284	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 20V, Negative-QTOF	splash10-0uk9-9176000000-50139d77372f96b0db6c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 40V, Negative-QTOF	splash10-0006-9210000000-b02695d1565ec7bc79cd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 10V, Positive-QTOF	splash10-0udi-0059000000-3d77319b75aef996db69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 20V, Positive-QTOF	splash10-0ufr-0091000000-87323b13a45ca4a787be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 40V, Positive-QTOF	splash10-01t9-4291000000-c099b202ce6031f5abb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 10V, Negative-QTOF	splash10-0udi-0089000000-d59a917c4ea946ce30c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 20V, Negative-QTOF	splash10-0udi-0090000000-0733bffe64d38b171dd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxadustat 40V, Negative-QTOF	splash10-006y-6790000000-16c22a0c320d254a9774	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

DB04847

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9431690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Roxadustat

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132774

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 Roxadustat (HMDB0252245)

MOL for HMDB0252245 (Roxadustat)

3D MOL for HMDB0252245 (Roxadustat)

3D SDF for HMDB0252245 (Roxadustat)

3D-SDF for HMDB0252245 (Roxadustat)

PDB for HMDB0252245 (Roxadustat)

3D PDB for HMDB0252245 (Roxadustat)

SMILES for HMDB0252245 (Roxadustat)

INCHI for HMDB0252245 (Roxadustat)

Structure for HMDB0252245 (Roxadustat)

3D Structure for HMDB0252245 (Roxadustat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra