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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:17 UTC

Update Date

2021-09-26 22:52:08 UTC

HMDB ID

HMDB0244410

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate

Description

2,5-dioxopyrrolidin-1-yl 4-(pyren-1-yl)butanoate belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Based on a literature review very few articles have been published on 2,5-dioxopyrrolidin-1-yl 4-(pyren-1-yl)butanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dioxopyrrolidin-1-yl 4-(pyren-1-yl)butanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate 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


  Mrv1652309102123342D          

 29 33  0  0  0  0            999 V2000
   -5.3945   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    0.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 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
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
M  END

HMDB0244410
     RDKit          3D
2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.2954   -0.2580    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.6492    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.5392    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    0.8505   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.0206    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -0.6757    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -1.9772    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -2.5396   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.7993   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -2.3702   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751   -1.6430   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -0.3214   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166    0.3563   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202    1.6664    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.2410    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534    1.5489    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    2.1079    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.3790    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    0.0834    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -0.4906    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    0.2371    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.8322   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.1090   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.6291   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    1.4925   -1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.0576    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.4808    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.1774    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.9608    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    2.1984   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    2.2567    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.5851   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.2132   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.5302    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -0.8301    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -2.5293    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -3.5681   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606   -3.4077   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -2.1002   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7366   -0.1263   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7553    2.2072    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787    3.2550    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    3.1323    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.8504    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -0.0146   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818    0.3547    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.8634   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -2.0929    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 19  6  1  0
 28 23  1  0
 20  9  1  0
 21 12  1  0
 21 16  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
M  END


  Mrv1652309102123342D          

 29 33  0  0  0  0            999 V2000
   -5.3945   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    0.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 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
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244410

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)ON1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H19NO4/c26-20-13-14-21(27)25(20)29-22(28)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)24(18)23(16)17/h1,4-5,7-12H,2-3,6,13-14H2

> <INCHI_KEY>
YBNMDCCMCLUHBL-UHFFFAOYSA-N

> <FORMULA>
C24H19NO4

> <MOLECULAR_WEIGHT>
385.419

> <EXACT_MASS>
385.131408096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.528532872064574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dioxopyrrolidin-1-yl 4-(pyren-1-yl)butanoate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.1803984886666665

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.70912155163586

> <JCHEM_PKA_STRONGEST_BASIC>
-7.424548507795148

> <JCHEM_POLAR_SURFACE_AREA>
63.68

> <JCHEM_REFRACTIVITY>
107.786

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dioxopyrrolidin-1-yl 4-(pyren-1-yl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244410
     RDKit          3D
2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.2954   -0.2580    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.6492    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.5392    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    0.8505   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.0206    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -0.6757    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -1.9772    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -2.5396   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.7993   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -2.3702   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751   -1.6430   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -0.3214   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166    0.3563   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202    1.6664    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.2410    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534    1.5489    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    2.1079    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.3790    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    0.0834    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -0.4906    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    0.2371    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.8322   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.1090   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.6291   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    1.4925   -1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.0576    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.4808    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.1774    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.9608    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    2.1984   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    2.2567    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.5851   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.2132   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.5302    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -0.8301    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -2.5293    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -3.5681   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606   -3.4077   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -2.1002   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7366   -0.1263   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7553    2.2072    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787    3.2550    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    3.1323    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.8504    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -0.0146   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818    0.3547    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.8634   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -2.0929    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 19  6  1  0
 28 23  1  0
 20  9  1  0
 21 12  1  0
 21 16  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  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     -10.070  -3.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.070  -1.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.605  -1.009   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.129   0.456   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -7.700  -2.255   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -8.605  -3.501   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.129  -4.965   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.160  -2.255   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.390  -0.921   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.160   0.413   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.850  -0.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.080   0.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.540   0.413   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540   5.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.080   5.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   15   25                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   14                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0244410
HETATM    1  O1  UNL     1       3.295  -0.258   1.262  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.323   0.649   0.425  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.154   1.539   0.171  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.899   0.850  -0.146  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.396  -0.021   0.963  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.898  -0.676   0.553  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.893  -1.977   0.122  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.055  -2.540  -0.302  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.242  -1.799  -0.299  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.418  -2.370  -0.741  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.575  -1.643  -0.748  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.617  -0.321  -0.317  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.817   0.356  -0.350  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.820   1.666   0.086  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.625   2.241   0.537  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.453   1.549   0.558  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.269   2.108   0.994  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.075   1.379   1.000  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.073   0.083   0.568  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.257  -0.491   0.134  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.429   0.237   0.125  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.496   0.832  -0.299  1.00  0.00           O  
HETATM   23  N1  UNL     1       5.646   0.109  -0.204  1.00  0.00           N  
HETATM   24  C21 UNL     1       6.911   0.629  -0.699  1.00  0.00           C  
HETATM   25  O3  UNL     1       7.022   1.492  -1.621  1.00  0.00           O  
HETATM   26  C22 UNL     1       7.955  -0.058   0.093  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.410  -1.481   0.085  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.948  -1.177   0.302  1.00  0.00           C  
HETATM   29  O4  UNL     1       5.140  -1.961   0.850  1.00  0.00           O  
HETATM   30  H1  UNL     1       2.405   2.198  -0.722  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.063   2.257   1.024  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.152   1.585  -0.522  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.106   0.213  -1.068  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.261   0.530   1.899  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.125  -0.830   1.146  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.061  -2.529   0.133  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.096  -3.568  -0.649  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.361  -3.408  -1.074  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.497  -2.100  -1.100  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.737  -0.126  -0.710  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.755   2.207   0.064  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.679   3.255   0.866  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.287   3.132   1.333  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.176   1.850   1.361  1.00  0.00           H  
HETATM   45  H16 UNL     1       8.957  -0.015  -0.388  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.982   0.355   1.139  1.00  0.00           H  
HETATM   47  H18 UNL     1       7.561  -1.863  -0.948  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.838  -2.093   0.877  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    7   19
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   20
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   13   21
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   21
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20
CONECT   20   21   21
CONECT   22   23
CONECT   23   24   28
CONECT   24   25   25   26
CONECT   26   27   45   46
CONECT   27   28   47   48
CONECT   28   29   29
END

HMDB0244410
     RDKit          3D
2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.2954   -0.2580    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.6492    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.5392    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    0.8505   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.0206    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -0.6757    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -1.9772    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -2.5396   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.7993   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -2.3702   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751   -1.6430   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -0.3214   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166    0.3563   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202    1.6664    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.2410    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534    1.5489    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    2.1079    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.3790    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    0.0834    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -0.4906    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    0.2371    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.8322   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.1090   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.6291   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    1.4925   -1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.0576    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.4808    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.1774    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.9608    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    2.1984   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    2.2567    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.5851   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.2132   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.5302    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -0.8301    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -2.5293    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -3.5681   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606   -3.4077   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -2.1002   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7366   -0.1263   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7553    2.2072    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787    3.2550    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    3.1323    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.8504    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -0.0146   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818    0.3547    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -1.8634   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -2.0929    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 19  6  1  0
 28 23  1  0
 20  9  1  0
 21 12  1  0
 21 16  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-Dioxopyrrolidin-1-yl 4-(pyren-1-yl)butanoic acid	Generator
1-Succinimidyl-3'-pyrene butyric acid	MeSH
1-Succinimidyl-3'-pyrenebutyrate	MeSH
1-Succinimidyl-3'-pyrenebutyric acid	MeSH

Chemical Formula

C₂₄H₁₉NO₄

Average Molecular Weight

385.419

Monoisotopic Molecular Weight

385.131408096

IUPAC Name

2,5-dioxopyrrolidin-1-yl 4-(pyren-1-yl)butanoate

Traditional Name

2,5-dioxopyrrolidin-1-yl 4-(pyren-1-yl)butanoate

CAS Registry Number

Not Available

SMILES

O=C(CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)ON1C(=O)CCC1=O

InChI Identifier

InChI=1S/C24H19NO4/c26-20-13-14-21(27)25(20)29-22(28)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)24(18)23(16)17/h1,4-5,7-12H,2-3,6,13-14H2

InChI Key

YBNMDCCMCLUHBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Pyrenes

Sub Class

Not Available

Direct Parent

Pyrenes

Alternative Parents

Substituents

Pyrene
Phenanthrene
Naphthalene
Pyrrolidone
2-pyrrolidone
Dicarboximide
Pyrrolidine
Carboxylic acid salt
Lactam
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	4.51	ALOGPS
logP	4.18	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	17.71	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.79 m³·mol⁻¹	ChemAxon
Polarizability	41.53 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.0	30932474
DeepCCS	[M-H]-	194.642	30932474
DeepCCS	[M-2H]-	228.888	30932474
DeepCCS	[M+Na]+	204.116	30932474
AllCCS	[M+H]+	193.8	32859911
AllCCS	[M+H-H2O]+	191.1	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	195.6	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate	O=C(CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)ON1C(=O)CCC1=O	5276.0	Standard polar	33892256
2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate	O=C(CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)ON1C(=O)CCC1=O	3380.0	Standard non polar	33892256
2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate	O=C(CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)ON1C(=O)CCC1=O	3874.6	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 - 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00tf-7290000000-cab69fee017a6cecfefe	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate 10V, Positive-QTOF	splash10-000i-0029000000-831ee52cfd850502d8c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate 20V, Positive-QTOF	splash10-009f-0091000000-e8425314e359f9e7537b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate 40V, Positive-QTOF	splash10-00tu-0090000000-420d006f4a780464cc0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate 10V, Negative-QTOF	splash10-001i-0039000000-b5935c4437d620af2890	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate 20V, Negative-QTOF	splash10-000w-9164000000-03fcf8e7d8112c6ccc9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate 40V, Negative-QTOF	splash10-0uxr-3090000000-ea0269f744058fd36d44	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

115656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate (HMDB0244410)

MOL for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

3D MOL for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

3D SDF for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

3D-SDF for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

PDB for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

3D PDB for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

SMILES for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

INCHI for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

Structure for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

3D Structure for HMDB0244410 (2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra