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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:35:28 UTC

Update Date

2021-09-26 23:15:02 UTC

HMDB ID

HMDB0258261

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Setipiprant

Description

Setipiprant belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings. Based on a literature review a significant number of articles have been published on Setipiprant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Setipiprant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Setipiprant 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


  Mrv1652310211600542D          

 30 34  0  0  0  0            999 V2000
    5.6586   -3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
 17 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END

HMDB0258261
     RDKit          3D
Setipiprant
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.7222   -2.9057    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -1.8855    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.7129    3.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -2.0027    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -0.8103    0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.4512    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.7439   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    1.1484   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    2.2277   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    2.3617   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359    3.4439   -1.9742 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.3669   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2852   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.1472   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    1.4293   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.5791   -1.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    1.1449   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.3909   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.2724   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -0.2448   -2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.0655   -2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -1.3676   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -0.8795    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -1.1831    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.6506    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.1699    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    0.4822    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209   -0.0494    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.8607   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.0508    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.2111    3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -2.7829    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -2.4106    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    2.9846   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375    1.4741   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -0.5019    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.8686   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.2687   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    0.0284   -3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -1.4730   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109   -2.0114   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -1.8301    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -0.8994    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.5568    3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.1341    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.4308   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -1.1305   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -2.1169    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.4425    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 29  1  0
 29 30  1  0
 14  5  1  0
 28 19  1  0
 30  6  1  0
 14  8  1  0
 28 23  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
M  END


  Mrv1652310211600542D          

 30 34  0  0  0  0            999 V2000
    5.6586   -3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
 17 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258261

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=CC(F)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)

> <INCHI_KEY>
IHAXLPDVOWLUOS-UHFFFAOYSA-N

> <FORMULA>
C24H19FN2O3

> <MOLECULAR_WEIGHT>
402.425

> <EXACT_MASS>
402.137970643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33017089917256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[8-fluoro-2-(naphthalene-1-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl]acetic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.659499583000001

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.928984430136127

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3390514995432081

> <JCHEM_POLAR_SURFACE_AREA>
62.540000000000006

> <JCHEM_REFRACTIVITY>
111.57429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-fluoro-2-(naphthalene-1-carbonyl)-1H,3H,4H-pyrido[4,3-b]indol-5-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258261
     RDKit          3D
Setipiprant
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.7222   -2.9057    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -1.8855    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.7129    3.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -2.0027    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -0.8103    0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.4512    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.7439   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    1.1484   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    2.2277   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    2.3617   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359    3.4439   -1.9742 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.3669   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2852   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.1472   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    1.4293   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.5791   -1.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    1.1449   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.3909   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.2724   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -0.2448   -2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.0655   -2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -1.3676   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -0.8795    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -1.1831    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.6506    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.1699    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    0.4822    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209   -0.0494    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.8607   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.0508    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.2111    3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -2.7829    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -2.4106    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    2.9846   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375    1.4741   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -0.5019    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.8686   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.2687   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    0.0284   -3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -1.4730   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109   -2.0114   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -1.8301    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -0.8994    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.5568    3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.1341    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.4308   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -1.1305   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -2.1169    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.4425    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 29  1  0
 29 30  1  0
 14  5  1  0
 28 19  1  0
 30  6  1  0
 14  8  1  0
 28 23  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      10.563  -6.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.039  -4.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.008  -3.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.502  -4.128   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.026  -5.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.056  -6.737   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.520  -5.913   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.489  -4.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.965  -3.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.471  -2.984   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.947  -1.519   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.454  -1.199   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.917  -0.374   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.610   4.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.944   5.130   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.944   6.670   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.277   4.360   0.000  0.00  0.00           O+0
HETATM   29  F   UNK     0      -0.727  -1.519   0.000  0.00  0.00           F+0
HETATM   30  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   20                                                            
CONECT   30   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0258261
HETATM    1  O1  UNL     1       3.722  -2.906   3.139  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.420  -1.886   2.469  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.201  -0.713   3.177  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.321  -2.003   1.020  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.974  -0.810   0.325  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.703  -0.451   0.062  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.723   0.744  -0.617  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.047   1.148  -0.786  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.659   2.228  -1.373  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.024   2.362  -1.386  1.00  0.00           C  
HETATM   11  F1  UNL     1       5.636   3.444  -1.974  1.00  0.00           F  
HETATM   12  C8  UNL     1       5.775   1.367  -0.785  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.153   0.285  -0.198  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.784   0.147  -0.183  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.500   1.429  -1.063  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.669   0.579  -1.053  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.962   1.145  -1.142  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.063   2.391  -1.229  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.132   0.272  -1.130  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.676  -0.245  -2.288  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.780  -1.066  -2.257  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.340  -1.368  -1.040  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.837  -0.879   0.133  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.401  -1.183   1.358  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.835  -0.651   2.504  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.728   0.170   2.441  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.156   0.482   1.245  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.721  -0.049   0.098  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.453  -0.861  -0.949  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.358  -1.051   0.341  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.997  -0.211   3.541  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.566  -2.783   0.786  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.274  -2.411   0.566  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.057   2.985  -1.831  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.837   1.474  -0.797  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.724  -0.502   0.276  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.605   1.869  -2.076  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.291   2.269  -0.340  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.190   0.028  -3.228  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.207  -1.473  -3.182  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.211  -2.011  -0.974  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.273  -1.830   1.400  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.291  -0.899   3.466  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.329   0.557   3.366  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.273   1.134   1.164  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.380  -1.431  -0.943  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.235  -1.130  -1.777  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.441  -2.117   0.591  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.120  -0.442   1.132  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5   32   33
CONECT    5    6   14
CONECT    6    7    7   30
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   34
CONECT   10   11   12   12
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   15   16   37   38
CONECT   16   17   29
CONECT   17   18   18   19
CONECT   19   20   20   28
CONECT   20   21   39
CONECT   21   22   22   40
CONECT   22   23   41
CONECT   23   24   24   28
CONECT   24   25   42
CONECT   25   26   26   43
CONECT   26   27   44
CONECT   27   28   28   45
CONECT   29   30   46   47
CONECT   30   48   49
END

HMDB0258261
     RDKit          3D
Setipiprant
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.7222   -2.9057    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -1.8855    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.7129    3.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -2.0027    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -0.8103    0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.4512    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.7439   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    1.1484   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    2.2277   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    2.3617   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359    3.4439   -1.9742 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.3669   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2852   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.1472   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    1.4293   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.5791   -1.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    1.1449   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.3909   -1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.2724   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -0.2448   -2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -1.0655   -2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -1.3676   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -0.8795    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -1.1831    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.6506    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.1699    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    0.4822    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209   -0.0494    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.8607   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.0508    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.2111    3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -2.7829    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -2.4106    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    2.9846   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375    1.4741   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -0.5019    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.8686   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.2687   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    0.0284   -3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -1.4730   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109   -2.0114   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -1.8301    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -0.8994    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.5568    3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.1341    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.4308   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -1.1305   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -2.1169    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.4425    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 29  1  0
 29 30  1  0
 14  5  1  0
 28 19  1  0
 30  6  1  0
 14  8  1  0
 28 23  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
KYTH-105Setipiprant	ChEMBL
2-(2-(1-Naphthoyl)-8-fluoro-3,4-dihydro-1H-pyrido(4,3-b)indol-5(2H)-yl)acetic acid	MeSH

Chemical Formula

C₂₄H₁₉FN₂O₃

Average Molecular Weight

402.425

Monoisotopic Molecular Weight

402.137970643

IUPAC Name

2-[8-fluoro-2-(naphthalene-1-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl]acetic acid

Traditional Name

[8-fluoro-2-(naphthalene-1-carbonyl)-1H,3H,4H-pyrido[4,3-b]indol-5-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=CC(F)=CC=C12

InChI Identifier

InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)

InChI Key

IHAXLPDVOWLUOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxamides

Alternative Parents

Substituents

1-naphthalenecarboxamide
Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
N-alkylindole
3-alkylindole
Indole
Indole or derivatives
Aryl fluoride
Aryl halide
Substituted pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organonitrogen compound
Organohalogen compound
Organofluoride
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: HMDB0258261)

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	3.84	ALOGPS
logP	3.66	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.57 m³·mol⁻¹	ChemAxon
Polarizability	42.33 Å³	ChemAxon
Number of Rings	5	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]-	220.417	30932474
DeepCCS	[M+Na]+	195.645	30932474
AllCCS	[M+H]+	194.4	32859911
AllCCS	[M+H-H2O]+	191.8	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	194.9	32859911
AllCCS	[M+Na-2H]-	194.3	32859911
AllCCS	[M+HCOO]-	193.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Setipiprant	OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=CC(F)=CC=C12	4975.4	Standard polar	33892256
Setipiprant	OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=CC(F)=CC=C12	2946.1	Standard non polar	33892256
Setipiprant	OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=CC(F)=CC=C12	3848.2	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 - Setipiprant GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1934000000-0b1663b6bbf7d4535fcb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Setipiprant GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Setipiprant GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Setipiprant GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setipiprant 10V, Positive-QTOF	splash10-0udi-0004900000-bc467731729677c0764c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setipiprant 20V, Positive-QTOF	splash10-0pi0-0159400000-b8e7899618a3d9493b61	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setipiprant 40V, Positive-QTOF	splash10-0kk9-0945000000-4c2129b80f32fbe3dec0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setipiprant 10V, Negative-QTOF	splash10-0udi-0003900000-fa667fa9c215ceb46690	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setipiprant 20V, Negative-QTOF	splash10-0zfr-0229800000-fac98d2970b4129ffba9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setipiprant 40V, Negative-QTOF	splash10-056r-8946000000-3caf33f0039ecc796a78	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12562

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29738718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Setipiprant

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Setipiprant (HMDB0258261)

MOL for HMDB0258261 (Setipiprant)

3D MOL for HMDB0258261 (Setipiprant)

3D SDF for HMDB0258261 (Setipiprant)

3D-SDF for HMDB0258261 (Setipiprant)

PDB for HMDB0258261 (Setipiprant)

3D PDB for HMDB0258261 (Setipiprant)

SMILES for HMDB0258261 (Setipiprant)

INCHI for HMDB0258261 (Setipiprant)

Structure for HMDB0258261 (Setipiprant)

3D Structure for HMDB0258261 (Setipiprant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra