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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:21:31 UTC

Update Date

2021-09-26 22:51:45 UTC

HMDB ID

HMDB0244177

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Dipyrenylpropane

Description

1,3-Dipyrenylpropane, also known as 1,3-dipp or DPYP, 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 a small amount of articles have been published on 1,3-Dipyrenylpropane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dipyrenylpropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dipyrenylpropane 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


  Mrv1652309102123212D          

 35 42  0  0  0  0            999 V2000
   -5.3625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.3645    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    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.2211    0.0000 C   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   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    0.2211    0.0000 C   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  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 23 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 20 35  1  0  0  0  0
M  END

HMDB0244177
     RDKit          3D
1,3-Dipyrenylpropane
 59 66  0  0  0  0  0  0  0  0999 V2000
    7.5521    1.6561    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764    0.6403   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867   -0.0039   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -1.0130   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -1.6318   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.2537   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -1.8893   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.5090   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.4989   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.1059    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.7117    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.3958    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -0.7743    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -2.0584    2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -2.4805    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -1.6547    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -2.0869    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197   -1.2651   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    0.0233   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7383    0.8645   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    2.1332   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    2.5514   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    1.7198   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    2.1218    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    1.3002    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.0244    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -0.3929    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789    0.4291   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.1402    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.1612    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.7968    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.4212    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    2.0536    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.3927   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.2420   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.1008    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3638    0.3155   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.2887   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -2.4159   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.6800   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -2.0428   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.4876   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.0025    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.4833    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.8512    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.0287    3.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.6454    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.6889    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -3.4531    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   -3.1067    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337   -1.5801   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6337    0.4724   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250    2.7967   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    3.5492   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    3.1292   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    1.6671    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    1.5139    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    2.6075    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317    2.8448    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 33  1  1  0
 34  3  1  0
 35  6  1  0
 26 13  1  0
 35 29  1  0
 27 16  1  0
 28 19  1  0
 28 23  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
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 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
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 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 30 57  1  0
 31 58  1  0
 33 59  1  0
M  END


  Mrv1652309102123212D          

 35 42  0  0  0  0            999 V2000
   -5.3625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.3645    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    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.2211    0.0000 C   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   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    0.2211    0.0000 C   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  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
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  7  8  2  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  2  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244177

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C35H24/c1(4-22-10-12-28-16-14-24-6-2-8-26-18-20-30(22)34(28)32(24)26)5-23-11-13-29-17-15-25-7-3-9-27-19-21-31(23)35(29)33(25)27/h2-3,6-21H,1,4-5H2

> <INCHI_KEY>
OUEIPKXVZRHNIB-UHFFFAOYSA-N

> <FORMULA>
C35H24

> <MOLECULAR_WEIGHT>
444.577

> <EXACT_MASS>
444.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
52.593725393098154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(pyren-1-yl)propyl]pyrene

> <ALOGPS_LOGP>
9.71

> <JCHEM_LOGP>
9.575540502333332

> <ALOGPS_LOGS>
-9.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
146.32639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(pyren-1-yl)propyl]pyrene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244177
     RDKit          3D
1,3-Dipyrenylpropane
 59 66  0  0  0  0  0  0  0  0999 V2000
    7.5521    1.6561    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764    0.6403   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867   -0.0039   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -1.0130   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -1.6318   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.2537   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -1.8893   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.5090   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.4989   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.1059    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.7117    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.3958    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -0.7743    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -2.0584    2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -2.4805    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -1.6547    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -2.0869    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197   -1.2651   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    0.0233   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7383    0.8645   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    2.1332   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    2.5514   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    1.7198   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    2.1218    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    1.3002    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.0244    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -0.3929    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789    0.4291   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.1402    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.1612    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.7968    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.4212    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    2.0536    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.3927   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.2420   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.1008    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3638    0.3155   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.2887   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -2.4159   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.6800   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -2.0428   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.4876   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.0025    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.4833    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.8512    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.0287    3.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.6454    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.6889    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -3.4531    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   -3.1067    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337   -1.5801   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6337    0.4724   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250    2.7967   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    3.5492   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    3.1292   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    1.6671    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    1.5139    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    2.6075    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317    2.8448    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 33  1  1  0
 34  3  1  0
 35  6  1  0
 26 13  1  0
 35 29  1  0
 27 16  1  0
 28 19  1  0
 28 23  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 30 57  1  0
 31 58  1  0
 33 59  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     -10.010   4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.780   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.010   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.470   1.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.470   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.160   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390   1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.160   0.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.390  -0.921   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.160  -2.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.700  -2.255   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.470  -0.921   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.700   0.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.010  -0.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.780   0.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.850  -0.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.080   0.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.540   0.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.540   5.747   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.080   5.747   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   35  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   16                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9    4                                                  
CONECT   15   13   16                                                       
CONECT   16   15    3                                                       
CONECT   17   10   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   21   31                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35                                                       
CONECT   35   34   20                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   84    0
END

COMPND    HMDB0244177
HETATM    1  C1  UNL     1       7.552   1.656   0.288  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.476   0.640  -0.635  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.287  -0.004  -0.937  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.283  -1.013  -1.878  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.088  -1.632  -2.162  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.912  -1.254  -1.520  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.706  -1.889  -1.820  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.532  -1.509  -1.178  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.568  -0.499  -0.242  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.323  -0.106   0.472  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.214  -0.712   1.818  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.998  -0.396   2.632  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.282  -0.774   2.020  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.821  -2.058   2.229  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.972  -2.481   1.615  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.675  -1.655   0.745  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.827  -2.087   0.138  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.520  -1.265  -0.717  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.032   0.023  -0.959  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.738   0.864  -1.815  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.268   2.133  -2.044  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.115   2.551  -1.427  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.411   1.720  -0.578  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.265   2.122   0.051  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.564   1.300   0.902  1.00  0.00           C  
HETATM   26  C26 UNL     1      -2.997   0.024   1.157  1.00  0.00           C  
HETATM   27  C27 UNL     1      -4.170  -0.393   0.525  1.00  0.00           C  
HETATM   28  C28 UNL     1      -4.879   0.429  -0.339  1.00  0.00           C  
HETATM   29  C29 UNL     1       2.745   0.140   0.067  1.00  0.00           C  
HETATM   30  C30 UNL     1       2.860   1.161   0.984  1.00  0.00           C  
HETATM   31  C31 UNL     1       4.044   1.797   1.283  1.00  0.00           C  
HETATM   32  C32 UNL     1       5.221   1.421   0.648  1.00  0.00           C  
HETATM   33  C33 UNL     1       6.409   2.054   0.939  1.00  0.00           C  
HETATM   34  C34 UNL     1       5.129   0.393  -0.282  1.00  0.00           C  
HETATM   35  C35 UNL     1       3.928  -0.242  -0.579  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.520   2.101   0.459  1.00  0.00           H  
HETATM   37  H2  UNL     1       8.364   0.316  -1.157  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.214  -1.289  -2.364  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.080  -2.416  -2.892  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.731  -2.680  -2.565  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.633  -2.043  -1.458  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.550  -0.488  -0.136  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.328   1.002   0.483  1.00  0.00           H  
HETATM   44  H9  UNL     1       1.164  -0.483   2.385  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.258  -1.851   1.753  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.907  -1.029   3.566  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.997   0.645   3.028  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.258  -2.689   2.914  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.374  -3.453   1.778  1.00  0.00           H  
HETATM   50  H15 UNL     1      -6.194  -3.107   0.342  1.00  0.00           H  
HETATM   51  H16 UNL     1      -7.434  -1.580  -1.212  1.00  0.00           H  
HETATM   52  H17 UNL     1      -7.634   0.472  -2.265  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.825   2.797  -2.720  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.753   3.549  -1.612  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.905   3.129  -0.139  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.678   1.667   1.400  1.00  0.00           H  
HETATM   57  H22 UNL     1       1.987   1.514   1.510  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.054   2.608   2.032  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.432   2.845   1.667  1.00  0.00           H  
CONECT    1    2    2   33   36
CONECT    2    3   37
CONECT    3    4    4   34
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   35
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   29   29
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   14   26
CONECT   14   15   48
CONECT   15   16   16   49
CONECT   16   17   27
CONECT   17   18   18   50
CONECT   18   19   51
CONECT   19   20   20   28
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   23   54
CONECT   23   24   24   28
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27
CONECT   27   28   28
CONECT   29   30   35
CONECT   30   31   31   57
CONECT   31   32   58
CONECT   32   33   33   34
CONECT   33   59
CONECT   34   35   35
END

HMDB0244177
     RDKit          3D
1,3-Dipyrenylpropane
 59 66  0  0  0  0  0  0  0  0999 V2000
    7.5521    1.6561    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764    0.6403   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867   -0.0039   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -1.0130   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -1.6318   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.2537   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -1.8893   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.5090   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.4989   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.1059    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.7117    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -0.3958    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -0.7743    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -2.0584    2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -2.4805    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -1.6547    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -2.0869    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197   -1.2651   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    0.0233   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7383    0.8645   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    2.1332   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    2.5514   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    1.7198   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    2.1218    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    1.3002    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.0244    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -0.3929    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789    0.4291   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.1402    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.1612    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.7968    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.4212    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    2.0536    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.3927   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.2420   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.1008    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3638    0.3155   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.2887   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -2.4159   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.6800   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -2.0428   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.4876   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.0025    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.4833    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.8512    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.0287    3.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.6454    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -2.6889    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -3.4531    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1942   -3.1067    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337   -1.5801   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6337    0.4724   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250    2.7967   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    3.5492   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    3.1292   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    1.6671    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    1.5139    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    2.6075    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317    2.8448    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 33  1  1  0
 34  3  1  0
 35  6  1  0
 26 13  1  0
 35 29  1  0
 27 16  1  0
 28 19  1  0
 28 23  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 30 57  1  0
 31 58  1  0
 33 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Bis(1-pyrene)propane	HMDB
1,3-DiPP	HMDB
DPYP	HMDB
Py(CH2)3py	HMDB
1,3-Di-(1-pyrenyl)propane	MeSH

Chemical Formula

C₃₅H₂₄

Average Molecular Weight

444.577

Monoisotopic Molecular Weight

444.187800773

IUPAC Name

1-[3-(pyren-1-yl)propyl]pyrene

Traditional Name

1-[3-(pyren-1-yl)propyl]pyrene

CAS Registry Number

Not Available

SMILES

C(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

InChI Identifier

InChI=1S/C35H24/c1(4-22-10-12-28-16-14-24-6-2-8-26-18-20-30(22)34(28)32(24)26)5-23-11-13-29-17-15-25-7-3-9-27-19-21-31(23)35(29)33(25)27/h2-3,6-21H,1,4-5H2

InChI Key

OUEIPKXVZRHNIB-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
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	9.71	ALOGPS
logP	9.58	ChemAxon
logS	-9.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.33 m³·mol⁻¹	ChemAxon
Polarizability	52.59 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.701	30932474
DeepCCS	[M-H]-	210.306	30932474
DeepCCS	[M-2H]-	243.189	30932474
DeepCCS	[M+Na]+	218.614	30932474
AllCCS	[M+H]+	222.7	32859911
AllCCS	[M+H-H2O]+	220.3	32859911
AllCCS	[M+NH4]+	224.8	32859911
AllCCS	[M+Na]+	225.4	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	193.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.04 minutes	32390414
Predicted by Siyang on May 30, 2022	37.1356 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4456.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1375.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	539.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	815.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	930.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1803.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1892.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2933.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1692.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3913.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1093.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1031.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1025.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	667.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dipyrenylpropane	C(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	5832.3	Standard polar	33892256
1,3-Dipyrenylpropane	C(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	4704.8	Standard non polar	33892256
1,3-Dipyrenylpropane	C(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	5038.7	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 - 1,3-Dipyrenylpropane GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0090200000-a06e4c2eec67af14909f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dipyrenylpropane 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 - 1,3-Dipyrenylpropane 10V, Negative-QTOF	splash10-0006-0000900000-daa8a764a7c3fdbaf77d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 20V, Negative-QTOF	splash10-0006-0000900000-daa8a764a7c3fdbaf77d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 40V, Negative-QTOF	splash10-0f76-0090700000-3339c320b4ebd7b3faf3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 10V, Positive-QTOF	splash10-0002-0000900000-a75d951f08c3e556e1c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 20V, Positive-QTOF	splash10-0002-0020900000-c95a62998324de0468f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dipyrenylpropane 40V, Positive-QTOF	splash10-0006-0090600000-35764f050deefd7fdb06	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

102902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114966

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 1,3-Dipyrenylpropane (HMDB0244177)

MOL for HMDB0244177 (1,3-Dipyrenylpropane)

3D MOL for HMDB0244177 (1,3-Dipyrenylpropane)

3D SDF for HMDB0244177 (1,3-Dipyrenylpropane)

3D-SDF for HMDB0244177 (1,3-Dipyrenylpropane)

PDB for HMDB0244177 (1,3-Dipyrenylpropane)

3D PDB for HMDB0244177 (1,3-Dipyrenylpropane)

SMILES for HMDB0244177 (1,3-Dipyrenylpropane)

INCHI for HMDB0244177 (1,3-Dipyrenylpropane)

Structure for HMDB0244177 (1,3-Dipyrenylpropane)

3D Structure for HMDB0244177 (1,3-Dipyrenylpropane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra