Hmdb loader

Showing metabocard for Pyrenedecanoic acid (HMDB0244006)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:12:34 UTC
Update Date2021-09-26 22:51:27 UTC
HMDB IDHMDB0244006
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyrenedecanoic acid
DescriptionPyrenedecanoic acid, also known as pyrenedecanoate, 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 significant number of articles have been published on Pyrenedecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrenedecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrenedecanoic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244006 (Pyrenedecanoic acid)


  Mrv1652309102123122D          

 28 31  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244006 (Pyrenedecanoic acid)

HMDB0244006
     RDKit          3D
Pyrenedecanoic acid
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.8475    2.4660    1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    2.5316    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    3.7037   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    1.4237   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.2773    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -0.9139   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.5169   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -1.7159   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.4271   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -0.9400   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -1.9684    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -1.7374    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -1.5391    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -2.6855    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -2.6136    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -1.3948    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -1.2856   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035   -0.0709   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    1.0926   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    2.2937   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    3.4570   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    3.3555   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    2.1521    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    2.0302    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    0.8038    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.3590    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -0.2375    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.9796    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    3.8831   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    1.1657   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    1.8239   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   -0.0375    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    0.5529    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   -1.2082   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.7721    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.1622    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.2606   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -2.5774   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -1.9762   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.3425   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.6624   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.7102   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.0171   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -2.1966    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -2.9379   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -2.6886    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.9793    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -3.6459    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -3.4892    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306   -2.1936   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3140    0.0110   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1581    2.3733   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    4.4293   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    4.2417   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    2.9211    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    0.7387    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
 26 13  1  0
 27 16  1  0
 28 19  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 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
M  END
Download

3D SDF for HMDB0244006 (Pyrenedecanoic acid)


  Mrv1652309102123122D          

 28 31  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244006

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O2/c27-24(28)12-7-5-3-1-2-4-6-9-19-13-14-22-16-15-20-10-8-11-21-17-18-23(19)26(22)25(20)21/h8,10-11,13-18H,1-7,9,12H2,(H,27,28)

> <INCHI_KEY>
PIMKEUIWMFJVNB-UHFFFAOYSA-N

> <FORMULA>
C26H28O2

> <MOLECULAR_WEIGHT>
372.508

> <EXACT_MASS>
372.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.12778226146155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(pyren-1-yl)decanoic acid

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
7.47822509

> <ALOGPS_LOGS>
-8.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
114.8382

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.41e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(pyren-1-yl)decanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244006 (Pyrenedecanoic acid)

HMDB0244006
     RDKit          3D
Pyrenedecanoic acid
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.8475    2.4660    1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    2.5316    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    3.7037   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    1.4237   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.2773    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -0.9139   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.5169   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -1.7159   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.4271   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -0.9400   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -1.9684    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -1.7374    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -1.5391    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -2.6855    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -2.6136    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -1.3948    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -1.2856   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035   -0.0709   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    1.0926   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    2.2937   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    3.4570   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    3.3555   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    2.1521    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    2.0302    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    0.8038    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.3590    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -0.2375    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.9796    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548    3.8831   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    1.1657   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    1.8239   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   -0.0375    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    0.5529    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   -1.2082   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.7721    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.1622    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.2606   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -2.5774   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -1.9762   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.3425   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.6624   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.7102   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.0171   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -2.1966    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -2.9379   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -2.6886    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -0.9793    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -3.6459    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -3.4892    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306   -2.1936   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3140    0.0110   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1581    2.3733   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    4.4293   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    4.2417   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    2.9211    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    0.7387    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
 26 13  1  0
 27 16  1  0
 28 19  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 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
M  END
Download

PDB for HMDB0244006 (Pyrenedecanoic acid)

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      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.338   5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END
Download

3D PDB for HMDB0244006 (Pyrenedecanoic acid)

COMPND    HMDB0244006
HETATM    1  O1  UNL     1       6.847   2.466   1.429  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.459   2.532   0.253  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.666   3.704  -0.477  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.768   1.424  -0.467  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.645   0.277   0.478  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.971  -0.914  -0.144  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.584  -0.517  -0.581  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.888  -1.716  -1.200  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.509  -1.427  -1.666  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.559  -0.940  -0.579  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.444  -1.968   0.464  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.455  -1.737   1.626  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.832  -1.539   1.205  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.631  -2.685   1.087  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.922  -2.614   0.624  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.471  -1.395   0.259  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.758  -1.286  -0.207  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.303  -0.071  -0.566  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.566   1.093  -0.468  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.142   2.294  -0.824  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.410   3.457  -0.717  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.110   3.356  -0.247  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.549   2.152   0.104  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.262   2.030   0.580  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.698   0.804   0.941  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.426  -0.359   0.832  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.717  -0.237   0.361  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.271   0.980   0.000  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.555   3.883  -0.914  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.337   1.166  -1.367  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.740   1.824  -0.679  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.644  -0.037   0.861  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.043   0.553   1.376  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.540  -1.208  -1.062  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.968  -1.772   0.552  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.034  -0.162   0.288  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.710   0.261  -1.386  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.930  -2.577  -0.516  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.536  -1.976  -2.096  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.107  -2.343  -2.141  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.572  -0.662  -2.489  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.386  -0.710  -1.111  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.936   0.017  -0.146  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.506  -2.197   0.812  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.168  -2.938  -0.061  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.416  -2.689   2.234  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.074  -0.979   2.340  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.225  -3.646   1.366  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.566  -3.489   0.521  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.331  -2.194  -0.281  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.314   0.011  -0.932  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.158   2.373  -1.191  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.805   4.429  -0.980  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.498   4.242  -0.143  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.666   2.921   0.676  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.702   0.739   1.331  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
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
END
Download

SMILES for HMDB0244006 (Pyrenedecanoic acid)

OC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4
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INCHI for HMDB0244006 (Pyrenedecanoic acid)

InChI=1S/C26H28O2/c27-24(28)12-7-5-3-1-2-4-6-9-19-13-14-22-16-15-20-10-8-11-21-17-18-23(19)26(22)25(20)21/h8,10-11,13-18H,1-7,9,12H2,(H,27,28)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PyrenedecanoateGenerator
Chemical FormulaC26H28O2
Average Molecular Weight372.508
Monoisotopic Molecular Weight372.208930142
IUPAC Name10-(pyren-1-yl)decanoic acid
Traditional Name10-(pyren-1-yl)decanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4
InChI Identifier
InChI=1S/C26H28O2/c27-24(28)12-7-5-3-1-2-4-6-9-19-13-14-22-16-15-20-10-8-11-21-17-18-23(19)26(22)25(20)21/h8,10-11,13-18H,1-7,9,12H2,(H,27,28)
InChI KeyPIMKEUIWMFJVNB-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassNot Available
Direct ParentPyrenes
Alternative Parents
Substituents
  • Pyrene
  • Phenanthrene
  • Naphthalene
  • Medium-chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.88ALOGPS
logP7.48ChemAxon
logS-8.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity114.84 m³·mol⁻¹ChemAxon
Polarizability45.13 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+200.57930932474
DeepCCS[M-H]-197.83830932474
DeepCCS[M-2H]-232.37430932474
DeepCCS[M+Na]+208.66530932474
AllCCS[M+H]+196.932859911
AllCCS[M+H-H2O]+194.332859911
AllCCS[M+NH4]+199.432859911
AllCCS[M+Na]+200.132859911
AllCCS[M-H]-201.032859911
AllCCS[M+Na-2H]-201.832859911
AllCCS[M+HCOO]-202.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyrenedecanoic acidOC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C44914.6Standard polar33892256
Pyrenedecanoic acidOC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C43079.6Standard non polar33892256
Pyrenedecanoic acidOC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C43659.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrenedecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2192000000-d9bf4a20588f4ba0dffa2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrenedecanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrenedecanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrenedecanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 10V, Positive-QTOFsplash10-00di-0009000000-647ffa7b5db6126a088e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 20V, Positive-QTOFsplash10-056u-0194000000-dd858864ccd12119410b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 40V, Positive-QTOFsplash10-004i-1190000000-975db643d4a19adff6822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 10V, Negative-QTOFsplash10-00di-0009000000-6d7d48fb165486d0f40f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 20V, Negative-QTOFsplash10-05di-3019000000-1d9a817dce92fa5a39552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 40V, Negative-QTOFsplash10-0gdl-1090000000-c80f44b84078a9f42d3e2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID143016
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162908
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]