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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:46:14 UTC

Update Date

2021-09-26 22:52:29 UTC

HMDB ID

HMDB0244623

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Firsocostat

Description

Firsocostat belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Firsocostat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Firsocostat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Firsocostat 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


  Mrv1652309102123462D          

 40 44  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  9 30  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
M  END

HMDB0244623
     RDKit          3D
Firsocostat
 71 75  0  0  0  0  0  0  0  0999 V2000
    5.2064   -1.9230   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -1.4153   -1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4865    0.8798    2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4454    1.6715    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7777   -1.2967    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.7013    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5168    1.1057    3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 70  1  0
 40 71  1  0
M  END


  Mrv1652309102123462D          

 40 44  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9384   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244623

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(CN1C2=C(C(C)=C(S2)C2=NC=CO2)C(=O)N(C1=O)C(C)(C)C(O)=O)OC1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)

> <INCHI_KEY>
ZZWWXIBKLBMSCS-UHFFFAOYSA-N

> <FORMULA>
C28H31N3O8S

> <MOLECULAR_WEIGHT>
569.63

> <EXACT_MASS>
569.183186144

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.38549627017524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-3-yl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.2782096930000013

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.456603248285135

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07566618722983054

> <JCHEM_POLAR_SURFACE_AREA>
131.64000000000004

> <JCHEM_REFRACTIVITY>
154.24749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244623
     RDKit          3D
Firsocostat
 71 75  0  0  0  0  0  0  0  0999 V2000
    5.2064   -1.9230   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -1.4153   -1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.3716   -1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.8769   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.8886   -3.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.3679   -3.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -0.8695   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -0.8372   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -0.1609    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -0.4454    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -0.2911    0.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.4194    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -2.5166    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -1.3244   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -2.4934   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -3.5600   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -3.0449    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -2.1179   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599   -2.3783   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -1.4497   -2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -0.1565   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.1439   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    1.0405    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    2.2844    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.5602    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    3.2841    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    4.7185    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    5.6287    1.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    6.8059    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    6.5815    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    5.3185    0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    2.4903    1.1163 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    0.8837    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -0.3176    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.8007    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.7902    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -0.4779    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -0.1748    2.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -0.2522    3.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.8798    2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -2.7845   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -2.2796   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -1.1230   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -2.2989   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -2.2997   -4.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -1.3528   -3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.4160   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.9400   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.2102    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.4894    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -4.3051   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -3.1990   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -4.1887   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -4.1560    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -2.9117    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -2.6028    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -1.9798   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    3.5646    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    1.8785    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    2.2234   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    7.7263    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    7.3845    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.7204    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.6715    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    0.7844   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -1.2967    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.7013    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -0.1682    4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.2501    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    1.8020    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    1.1057    3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8  3  1  0
 33 11  1  0
 40 35  1  0
 33 23  2  0
 31 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 29 61  1  0
 30 62  1  0
 35 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  0
 37 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.268  -2.549   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.197  -6.693   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.198  -4.383   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.199  -6.693   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.428   1.571   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.968  -1.097   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.531   1.007   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.531   2.547   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.865   0.237   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -3.618  -2.549   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.083  -2.073   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.083  -0.533   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.618  -0.057   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   30                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30    9   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    3   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0244623
HETATM    1  C1  UNL     1       5.206  -1.923  -1.691  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.002  -1.415  -1.210  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.822  -1.372  -1.874  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.772  -1.877  -3.165  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.616  -1.889  -3.930  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.495  -1.368  -3.350  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.541  -0.870  -2.083  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.673  -0.837  -1.273  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.704  -0.161   0.011  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.569  -0.445   0.971  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.765  -0.291   0.653  1.00  0.00           N  
HETATM   12  C10 UNL     1      -1.456  -1.419   0.267  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.899  -2.517   0.238  1.00  0.00           O  
HETATM   14  N2  UNL     1      -2.746  -1.324  -0.076  1.00  0.00           N  
HETATM   15  C11 UNL     1      -3.500  -2.493  -0.514  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.643  -3.560  -1.095  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.199  -3.045   0.703  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.544  -2.118  -1.496  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.760  -2.378  -1.345  1.00  0.00           O  
HETATM   20  O4  UNL     1      -4.133  -1.450  -2.622  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.388  -0.157  -0.053  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.616  -0.144  -0.394  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.734   1.040   0.338  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.259   2.284   0.429  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.709   2.560   0.061  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.451   3.284   0.850  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.696   4.719   1.065  1.00  0.00           C  
HETATM   28  N3  UNL     1      -1.868   5.629   1.552  1.00  0.00           N  
HETATM   29  C21 UNL     1      -2.509   6.806   1.578  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.793   6.581   1.078  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.842   5.319   0.789  1.00  0.00           O  
HETATM   32  S1  UNL     1      -0.955   2.490   1.116  1.00  0.00           S  
HETATM   33  C23 UNL     1      -1.417   0.884   0.676  1.00  0.00           C  
HETATM   34  O7  UNL     1       2.838  -0.318   0.791  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.453   0.801   1.246  1.00  0.00           C  
HETATM   36  C25 UNL     1       4.915   0.790   0.876  1.00  0.00           C  
HETATM   37  C26 UNL     1       5.493  -0.478   1.507  1.00  0.00           C  
HETATM   38  O8  UNL     1       5.583  -0.175   2.888  1.00  0.00           O  
HETATM   39  C27 UNL     1       4.253  -0.252   3.363  1.00  0.00           C  
HETATM   40  C28 UNL     1       3.486   0.880   2.778  1.00  0.00           C  
HETATM   41  H1  UNL     1       4.991  -2.785  -2.385  1.00  0.00           H  
HETATM   42  H2  UNL     1       5.883  -2.280  -0.861  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.688  -1.123  -2.300  1.00  0.00           H  
HETATM   44  H4  UNL     1       3.636  -2.299  -3.667  1.00  0.00           H  
HETATM   45  H5  UNL     1       1.611  -2.300  -4.938  1.00  0.00           H  
HETATM   46  H6  UNL     1      -0.443  -1.353  -3.923  1.00  0.00           H  
HETATM   47  H7  UNL     1      -0.366  -0.416  -1.730  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.534   0.940  -0.215  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.806   0.210   1.894  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.763  -1.489   1.426  1.00  0.00           H  
HETATM   51  H11 UNL     1      -2.251  -4.305  -0.344  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.855  -3.199  -1.789  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.315  -4.189  -1.760  1.00  0.00           H  
HETATM   54  H14 UNL     1      -4.360  -4.156   0.651  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.586  -2.912   1.629  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.224  -2.603   0.846  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.721  -1.980  -3.372  1.00  0.00           H  
HETATM   58  H18 UNL     1      -5.024   3.565   0.292  1.00  0.00           H  
HETATM   59  H19 UNL     1      -5.323   1.878   0.710  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.892   2.223  -0.996  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.099   7.726   1.928  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.528   7.385   0.993  1.00  0.00           H  
HETATM   63  H23 UNL     1       2.984   1.720   0.898  1.00  0.00           H  
HETATM   64  H24 UNL     1       5.445   1.671   1.341  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.067   0.784  -0.211  1.00  0.00           H  
HETATM   66  H26 UNL     1       4.778  -1.297   1.346  1.00  0.00           H  
HETATM   67  H27 UNL     1       6.504  -0.701   1.168  1.00  0.00           H  
HETATM   68  H28 UNL     1       4.212  -0.168   4.467  1.00  0.00           H  
HETATM   69  H29 UNL     1       3.907  -1.250   3.058  1.00  0.00           H  
HETATM   70  H30 UNL     1       4.117   1.802   2.959  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.517   1.106   3.231  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   44
CONECT    5    6    6   45
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9
CONECT    9   10   34   48
CONECT   10   11   49   50
CONECT   11   12   33
CONECT   12   13   13   14
CONECT   14   15   21
CONECT   15   16   17   18
CONECT   16   51   52   53
CONECT   17   54   55   56
CONECT   18   19   19   20
CONECT   20   57
CONECT   21   22   22   23
CONECT   23   24   33   33
CONECT   24   25   26   26
CONECT   25   58   59   60
CONECT   26   27   32
CONECT   27   28   28   31
CONECT   28   29
CONECT   29   30   30   61
CONECT   30   31   62
CONECT   32   33
CONECT   34   35
CONECT   35   36   40   63
CONECT   36   37   64   65
CONECT   37   38   66   67
CONECT   38   39
CONECT   39   40   68   69
CONECT   40   70   71
END

HMDB0244623
     RDKit          3D
Firsocostat
 71 75  0  0  0  0  0  0  0  0999 V2000
    5.2064   -1.9230   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -1.4153   -1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -1.3716   -1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.8769   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -1.8886   -3.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.3679   -3.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -0.8695   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -0.8372   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -0.1609    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -0.4454    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -0.2911    0.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.4194    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -2.5166    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -1.3244   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -2.4934   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -3.5600   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -3.0449    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -2.1179   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599   -2.3783   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -1.4497   -2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -0.1565   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.1439   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    1.0405    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    2.2844    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.5602    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    3.2841    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    4.7185    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    5.6287    1.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    6.8059    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    6.5815    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    5.3185    0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    2.4903    1.1163 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    0.8837    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -0.3176    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.8007    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.7902    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -0.4779    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -0.1748    2.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -0.2522    3.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.8798    2.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -2.7845   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -2.2796   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -1.1230   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -2.2989   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -2.2997   -4.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -1.3528   -3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.4160   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.9400   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.2102    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.4894    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -4.3051   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -3.1990   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -4.1887   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -4.1560    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -2.9117    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -2.6028    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -1.9798   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    3.5646    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    1.8785    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    2.2234   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    7.7263    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    7.3845    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.7204    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.6715    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    0.7844   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -1.2967    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -0.7013    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -0.1682    4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.2501    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    1.8020    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    1.1057    3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8  3  1  0
 33 11  1  0
 40 35  1  0
 33 23  2  0
 31 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 29 61  1  0
 30 62  1  0
 35 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  0
 37 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidin-3-yl}-2-methylpropanoate	HMDB

Chemical Formula

C₂₈H₃₁N₃O₈S

Average Molecular Weight

569.63

Monoisotopic Molecular Weight

569.183186144

IUPAC Name

2-{1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-3-yl}-2-methylpropanoic acid

Traditional Name

2-{1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl}-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(CN1C2=C(C(C)=C(S2)C2=NC=CO2)C(=O)N(C1=O)C(C)(C)C(O)=O)OC1CCOCC1

InChI Identifier

InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)

InChI Key

ZZWWXIBKLBMSCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzylether
Thienopyrimidine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyrimidone
Oxane
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Azole
Oxazole
Thiophene
Vinylogous amide
Heteroaromatic compound
Urea
Lactam
Oxacycle
Azacycle
Carboxylic acid
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0244623)

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	3.01	ALOGPS
logP	3.28	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-0.076	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	131.64 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.25 m³·mol⁻¹	ChemAxon
Polarizability	58.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	235.466	30932474
DeepCCS	[M-H]-	233.071	30932474
DeepCCS	[M-2H]-	266.056	30932474
DeepCCS	[M+Na]+	241.379	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.446 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3098.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	321.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	245.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	770.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1015.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1555.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	674.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1853.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	490.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	211.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	461.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Firsocostat	COC1=CC=CC=C1C(CN1C2=C(C(C)=C(S2)C2=NC=CO2)C(=O)N(C1=O)C(C)(C)C(O)=O)OC1CCOCC1	4548.1	Standard polar	33892256
Firsocostat	COC1=CC=CC=C1C(CN1C2=C(C(C)=C(S2)C2=NC=CO2)C(=O)N(C1=O)C(C)(C)C(O)=O)OC1CCOCC1	3824.5	Standard non polar	33892256
Firsocostat	COC1=CC=CC=C1C(CN1C2=C(C(C)=C(S2)C2=NC=CO2)C(=O)N(C1=O)C(C)(C)C(O)=O)OC1CCOCC1	4309.0	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 - Firsocostat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Firsocostat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Firsocostat 10V, Positive-QTOF	splash10-00di-0000490000-ec91f5212f9c48c751a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firsocostat 20V, Positive-QTOF	splash10-001i-1204940000-7da094821c0ff59116a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firsocostat 40V, Positive-QTOF	splash10-052u-9000100000-145e03aa3bac22712337	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firsocostat 10V, Negative-QTOF	splash10-014i-0001290000-773e5e22d3cbedaf3ca9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firsocostat 20V, Negative-QTOF	splash10-0159-1002950000-e29aca05125e87951784	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Firsocostat 40V, Negative-QTOF	splash10-0i0s-3038920000-2deec2b55f06aeee7f43	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

64879781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89557018

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 Firsocostat (HMDB0244623)

MOL for HMDB0244623 (Firsocostat)

3D MOL for HMDB0244623 (Firsocostat)

3D SDF for HMDB0244623 (Firsocostat)

3D-SDF for HMDB0244623 (Firsocostat)

PDB for HMDB0244623 (Firsocostat)

3D PDB for HMDB0244623 (Firsocostat)

SMILES for HMDB0244623 (Firsocostat)

INCHI for HMDB0244623 (Firsocostat)

Structure for HMDB0244623 (Firsocostat)

3D Structure for HMDB0244623 (Firsocostat)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra