Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:12:37 UTC

Update Date

2021-09-26 22:51:27 UTC

HMDB ID

HMDB0244007

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Pyrenemethanol

Description

1-Pyrenemethanol 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 1-Pyrenemethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-pyrenemethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Pyrenemethanol 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

HMDB0244007
     RDKit          3D
1-Pyrenemethanol
 30 33  0  0  0  0  0  0  0  0999 V2000
    4.6889   -0.1999    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.6331    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.1511    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -1.5039    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -2.2907    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.7472    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.4828    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.9052    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.5561   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    0.0563   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    1.4150   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    2.1411   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    1.5564   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    2.3335   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    1.7544   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4003   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.3924   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    0.1991   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -0.5570    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.0333   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.4346    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.0232    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -3.3507    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -3.5420    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -2.4930    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -0.5823   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    1.8915   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    3.2036   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.4063   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    2.3192   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
 10 11  1  0
 11 12  2  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
 16  3  1  0
 17  6  1  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1652309102123122D          

 18 21  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    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
M  END
> <DATABASE_ID>
HMDB0244007

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2

> <INCHI_KEY>
NGDMLQSGYUCLDC-UHFFFAOYSA-N

> <FORMULA>
C17H12O

> <MOLECULAR_WEIGHT>
232.282

> <EXACT_MASS>
232.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.030702532913367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(pyren-1-yl)methanol

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.5165777133333327

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.125388188434762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.743955206378634

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
73.53850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyren-1-ylmethanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244007
     RDKit          3D
1-Pyrenemethanol
 30 33  0  0  0  0  0  0  0  0999 V2000
    4.6889   -0.1999    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.6331    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.1511    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -1.5039    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -2.2907    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.7472    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.4828    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.9052    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.5561   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    0.0563   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    1.4150   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    2.1411   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    1.5564   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    2.3335   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    1.7544   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4003   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.3924   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    0.1991   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -0.5570    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.0333   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.4346    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.0232    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -3.3507    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -3.5420    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -2.4930    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -0.5823   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    1.8915   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    3.2036   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.4063   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    2.3192   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
 10 11  1  0
 11 12  2  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
 16  3  1  0
 17  6  1  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  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      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.461  -1.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.231  -3.231   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                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0244007
HETATM    1  O1  UNL     1       4.689  -0.200   0.395  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.601   0.633   0.153  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.368  -0.151   0.175  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.417  -1.504   0.412  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.297  -2.291   0.445  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.056  -1.747   0.238  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.108  -2.483   0.258  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.342  -1.905   0.046  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.460  -0.556  -0.197  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.681   0.056  -0.414  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.766   1.415  -0.655  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.585   2.141  -0.672  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.354   1.556  -0.459  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.214   2.334  -0.488  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.026   1.754  -0.276  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.108   0.400  -0.035  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.044  -0.392  -0.004  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.285   0.199  -0.219  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.693  -0.557   1.317  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.732   1.033  -0.878  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.639   1.435   0.914  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.367  -2.023   0.588  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.358  -3.351   0.633  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.014  -3.542   0.449  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.272  -2.493   0.062  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.575  -0.582  -0.386  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.741   1.892  -0.826  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.619   3.204  -0.858  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.232   3.406  -0.675  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.943   2.319  -0.289  1.00  0.00           H  
CONECT    1    2   19
CONECT    2    3   20   21
CONECT    3    4    4   16
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   17
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   18
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   18
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17
CONECT   17   18   18
END

HMDB0244007
     RDKit          3D
1-Pyrenemethanol
 30 33  0  0  0  0  0  0  0  0999 V2000
    4.6889   -0.1999    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.6331    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.1511    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -1.5039    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -2.2907    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.7472    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.4828    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.9052    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.5561   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    0.0563   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    1.4150   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    2.1411   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    1.5564   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    2.3335   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    1.7544   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.4003   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.3924   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    0.1991   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -0.5570    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.0333   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.4346    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.0232    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -3.3507    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -3.5420    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -2.4930    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -0.5823   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    1.8915   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    3.2036   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    3.4063   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    2.3192   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
 10 11  1  0
 11 12  2  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
 16  3  1  0
 17  6  1  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydroxymethyl-pyren	HMDB
1-Hydroxymethylpyrene	HMDB
Pyrenemethanol	HMDB

Chemical Formula

C₁₇H₁₂O

Average Molecular Weight

232.282

Monoisotopic Molecular Weight

232.088815006

IUPAC Name

(pyren-1-yl)methanol

Traditional Name

pyren-1-ylmethanol

CAS Registry Number

Not Available

SMILES

OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4

InChI Identifier

InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2

InChI Key

NGDMLQSGYUCLDC-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
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.95	ALOGPS
logP	3.52	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.54 m³·mol⁻¹	ChemAxon
Polarizability	26.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	160.94	30932474
DeepCCS	[M-H]-	158.582	30932474
DeepCCS	[M-2H]-	191.469	30932474
DeepCCS	[M+Na]+	167.034	30932474
AllCCS	[M+H]+	152.7	32859911
AllCCS	[M+H-H2O]+	148.7	32859911
AllCCS	[M+NH4]+	156.5	32859911
AllCCS	[M+Na]+	157.6	32859911
AllCCS	[M-H]-	159.0	32859911
AllCCS	[M+Na-2H]-	158.0	32859911
AllCCS	[M+HCOO]-	157.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Pyrenemethanol	OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	3626.4	Standard polar	33892256
1-Pyrenemethanol	OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2451.5	Standard non polar	33892256
1-Pyrenemethanol	OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	2585.6	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 - 1-Pyrenemethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hh9-0090000000-20b9326907105b214c31	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrenemethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrenemethanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pyrenemethanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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-Pyrenemethanol 10V, Negative-QTOF	splash10-0f89-0090000000-ecea23c7cdb77976ec60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenemethanol 20V, Negative-QTOF	splash10-0ue9-0090000000-c1ba3b60d9da7eff799c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenemethanol 40V, Negative-QTOF	splash10-0udi-0090000000-6aba671a40209155866b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenemethanol 10V, Positive-QTOF	splash10-001i-0090000000-859fd07e4cf6eb7d76f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenemethanol 20V, Positive-QTOF	splash10-014i-0090000000-6e83c49ddef717d8e543	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pyrenemethanol 40V, Positive-QTOF	splash10-014i-0090000000-712413b71d24ad444d94	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

94729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104977

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-Pyrenemethanol (HMDB0244007)

MOL for HMDB0244007 (1-Pyrenemethanol)

3D MOL for HMDB0244007 (1-Pyrenemethanol)

3D SDF for HMDB0244007 (1-Pyrenemethanol)

3D-SDF for HMDB0244007 (1-Pyrenemethanol)

PDB for HMDB0244007 (1-Pyrenemethanol)

3D PDB for HMDB0244007 (1-Pyrenemethanol)

SMILES for HMDB0244007 (1-Pyrenemethanol)

INCHI for HMDB0244007 (1-Pyrenemethanol)

Structure for HMDB0244007 (1-Pyrenemethanol)

3D Structure for HMDB0244007 (1-Pyrenemethanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra