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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:19 UTC

Update Date

2021-09-26 23:09:21 UTC

HMDB ID

HMDB0254922

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid

Description

(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid, also known as MRE 269 or act 333679, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid 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

  Mrv1652309112116242D          

 31 33  0  0  0  0            999 V2000
    0.5945   -4.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -3.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -3.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -3.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -4.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -3.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -1.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.2352    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0254922
     RDKit          3D
(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid
 60 62  0  0  0  0  0  0  0  0999 V2000
    1.4737   -2.8856   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.6240    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -1.8737    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -0.4956   -0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0456   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    0.7097   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    0.0985   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    1.1260    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    0.7679    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.3891    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.6998    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    0.0710    2.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7763   -1.8191    1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    0.1692   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    1.4104   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.9870   -1.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.3943   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514    2.0541   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    3.2517    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    3.8848    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    3.3467   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    2.1438   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.4854   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.1553    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -0.5247    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -1.7047    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553   -2.4194    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -1.9057    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -0.7284    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -0.0154    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.3830   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.9110   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.8050   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -3.7720   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.5935    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -2.5686    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.9831    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -2.4107    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -0.9756   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    0.4946   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.6888   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.9875   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.8804   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.1417    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.0488    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.2812   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952   -0.2986   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -1.2314    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7902   -1.8699    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.8954   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    3.7113    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    4.8329    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2668    3.8475   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692    1.7073   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    0.5220   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -2.1348   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -3.3433    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.4732    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.3658    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.9161    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  2  0
 31 14  1  0
 23 18  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 15 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

  Mrv1652309112116242D          

 31 33  0  0  0  0            999 V2000
    0.5945   -4.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -3.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -3.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -4.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -3.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -4.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -3.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -1.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.2352    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254922

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N(CCCCOCC(O)=O)C1=CN=C(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)

> <INCHI_KEY>
OJQMKCBWYCWFPU-UHFFFAOYSA-N

> <FORMULA>
C25H29N3O3

> <MOLECULAR_WEIGHT>
419.525

> <EXACT_MASS>
419.220891806

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.01314964980808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.0882669153333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4354644260521288

> <JCHEM_PKA_STRONGEST_BASIC>
1.4095690494593096

> <JCHEM_POLAR_SURFACE_AREA>
75.55

> <JCHEM_REFRACTIVITY>
121.82020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]butoxy}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254922
     RDKit          3D
(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid
 60 62  0  0  0  0  0  0  0  0999 V2000
    1.4737   -2.8856   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.6240    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -1.8737    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -0.4956   -0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0456   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    0.7097   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    0.0985   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    1.1260    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    0.7679    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.3891    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.6998    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    0.0710    2.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7763   -1.8191    1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    0.1692   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    1.4104   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.9870   -1.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.3943   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514    2.0541   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    3.2517    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    3.8848    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    3.3467   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    2.1438   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.4854   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.1553    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -0.5247    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -1.7047    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553   -2.4194    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -1.9057    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -0.7284    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -0.0154    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.3830   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.9110   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.8050   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -3.7720   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.5935    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -2.5686    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.9831    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -2.4107    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -0.9756   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    0.4946   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.6888   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.9875   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.8804   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.1417    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.0488    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.2812   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952   -0.2986   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -1.2314    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7902   -1.8699    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.8954   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    3.7113    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    4.8329    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2668    3.8475   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692    1.7073   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    0.5220   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -2.1348   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -3.3433    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.4732    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.3658    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.9161    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  2  0
 31 14  1  0
 23 18  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 15 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.110  -8.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.480  -8.127   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.370  -6.205   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.849  -5.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.959  -6.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.439  -6.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.548  -7.486   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.028  -7.059   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.138  -8.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.617  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.727  -8.768   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.987  -6.205   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.740  -5.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.219  -5.564   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.329  -4.497   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.959  -3.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.480  -2.575   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.370  -3.642   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.110  -1.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.219  -0.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.849   1.483   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.370   1.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.740   0.842   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.370  -0.653   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.069  -1.934   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.548  -2.361   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.658  -1.293   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.288   0.202   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.809   0.629   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.699  -0.439   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   17   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0254922
HETATM    1  C1  UNL     1       1.474  -2.886  -0.749  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.447  -1.624   0.160  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.362  -1.874   1.164  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.138  -0.496  -0.671  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.121  -0.046  -1.632  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.279   0.710  -1.137  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.197   0.098  -0.132  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.330   1.126   0.046  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.286   0.768   0.932  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.935  -0.389   0.555  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.027  -0.700   1.539  1.00  0.00           C  
HETATM   12  O2  UNL     1       8.213   0.071   2.508  1.00  0.00           O  
HETATM   13  O3  UNL     1       8.776  -1.819   1.325  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.145   0.169  -0.604  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.289   1.410  -1.199  1.00  0.00           C  
HETATM   16  N2  UNL     1      -1.525   1.987  -1.160  1.00  0.00           N  
HETATM   17  C12 UNL     1      -2.581   1.394  -0.574  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.851   2.054  -0.573  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.010   3.252   0.074  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.209   3.885   0.080  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.306   3.347  -0.562  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.128   2.144  -1.207  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.914   1.485  -1.223  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.428   0.155   0.017  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.548  -0.525   0.653  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.004  -1.705   0.100  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.055  -2.419   0.624  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.662  -1.906   1.760  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.205  -0.728   2.309  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.150  -0.015   1.780  1.00  0.00           C  
HETATM   31  N3  UNL     1      -1.197  -0.383  -0.038  1.00  0.00           N  
HETATM   32  H1  UNL     1       2.484  -2.911  -1.196  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.716  -2.805  -1.535  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.362  -3.772  -0.081  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.447  -1.593   0.625  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.803  -2.569   1.947  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.073  -0.983   1.764  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.520  -2.411   0.776  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.532  -0.976  -2.162  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.625   0.495  -2.498  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.937   1.689  -0.663  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.926   0.988  -2.039  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.572  -0.880  -0.415  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.711   0.142   0.888  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.820   2.049   0.411  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.716   1.281  -1.006  1.00  0.00           H  
HETATM   47  H16 UNL     1       7.395  -0.299  -0.448  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.204  -1.231   0.589  1.00  0.00           H  
HETATM   49  H18 UNL     1       9.790  -1.870   1.251  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.549   1.895  -1.652  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.156   3.711   0.600  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.337   4.833   0.598  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.267   3.848  -0.559  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.969   1.707  -1.715  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.803   0.522  -1.755  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.545  -2.135  -0.795  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.414  -3.343   0.189  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.495  -2.473   2.173  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.715  -0.366   3.202  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.820   0.916   2.251  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   14
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10
CONECT   10   11   47   48
CONECT   11   12   12   13
CONECT   13   49
CONECT   14   15   15   31
CONECT   15   16   50
CONECT   16   17   17
CONECT   17   18   24
CONECT   18   19   19   23
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   55
CONECT   24   25   31   31
CONECT   25   26   26   30
CONECT   26   27   56
CONECT   27   28   28   57
CONECT   28   29   58
CONECT   29   30   30   59
CONECT   30   60
END

HMDB0254922
     RDKit          3D
(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid
 60 62  0  0  0  0  0  0  0  0999 V2000
    1.4737   -2.8856   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.6240    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -1.8737    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -0.4956   -0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0456   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    0.7097   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    0.0985   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    1.1260    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    0.7679    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.3891    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.6998    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    0.0710    2.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7763   -1.8191    1.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    0.1692   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    1.4104   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.9870   -1.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.3943   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514    2.0541   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    3.2517    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    3.8848    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    3.3467   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    2.1438   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.4854   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.1553    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -0.5247    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -1.7047    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553   -2.4194    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -1.9057    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -0.7284    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -0.0154    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.3830   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.9110   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -2.8050   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -3.7720   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.5935    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -2.5686    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.9831    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -2.4107    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -0.9756   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    0.4946   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.6888   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.9875   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.8804   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.1417    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.0488    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.2812   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952   -0.2986   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -1.2314    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7902   -1.8699    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.8954   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    3.7113    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    4.8329    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2668    3.8475   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692    1.7073   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    0.5220   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -2.1348   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -3.3433    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.4732    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.3658    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.9161    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  2  0
 31 14  1  0
 23 18  1  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 15 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ACT 333679	ChEBI
ACT333679	ChEBI
MRE 269	ChEBI
MRE-269	ChEBI
MRE269	ChEBI
(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetate	Generator

Chemical Formula

C₂₅H₂₉N₃O₃

Average Molecular Weight

419.525

Monoisotopic Molecular Weight

419.220891806

IUPAC Name

2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid

Traditional Name

{4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]butoxy}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)N(CCCCOCC(O)=O)C1=CN=C(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)

InChI Key

OJQMKCBWYCWFPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyrazine
Monocyclic benzene moiety
Pyrazine
Benzenoid
Imidolactam
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.66	ALOGPS
logP	5.09	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	1.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.55 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.82 m³·mol⁻¹	ChemAxon
Polarizability	48.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.99	30932474
DeepCCS	[M-H]-	200.632	30932474
DeepCCS	[M-2H]-	235.077	30932474
DeepCCS	[M+Na]+	211.244	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid	CC(C)N(CCCCOCC(O)=O)C1=CN=C(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1	4239.9	Standard polar	33892256
(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid	CC(C)N(CCCCOCC(O)=O)C1=CN=C(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1	3364.5	Standard non polar	33892256
(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid	CC(C)N(CCCCOCC(O)=O)C1=CN=C(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1	3249.5	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 - (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7229000000-1843d3a99a2496ef188d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

8107521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9931891

PDB ID

Not Available

ChEBI ID

90848

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 (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid (HMDB0254922)

MOL for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D MOL for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D SDF for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D-SDF for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

PDB for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D PDB for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

SMILES for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

INCHI for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

Structure for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D Structure for HMDB0254922 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra