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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:41:17 UTC

Update Date

2021-09-26 22:55:53 UTC

HMDB ID

HMDB0246670

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone

Description

1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone, also known as CB13 compound or naphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanone, belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review a small amount of articles have been published on 1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone 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


  Mrv1652309112101412D          

 28 31  0  0  0  0            999 V2000
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 28  1  0  0  0  0
M  END

HMDB0246670
     RDKit          3D
1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.6447   -1.9762    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -1.6093   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -0.1853   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.5494   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    0.6296    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.3473    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    0.9759   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.1915   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -0.4873   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.3136   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.0526   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -0.3251   -2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -0.1924   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    0.4735   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.3505   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121   -0.4238    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357   -1.1019    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -1.9159    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -2.6173    2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -2.4923    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -1.6940    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -0.9754    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    1.4719   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    2.3828    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    3.5634    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    3.8781    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.9797    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    1.8177    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -2.7637    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.1560    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -2.5309    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -2.1731   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -2.0762   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -0.0852   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208    0.3646   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    1.6269   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.1708   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    0.9948    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.4431    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -0.9037   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -1.4374   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.1071   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381    0.8815   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1832   -0.5474    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -1.9979    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -3.2611    3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -3.0364    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -1.6255    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.1442   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    4.2108    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    4.8072    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.2367    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 11 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
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  7  1  0
 22 13  1  0
 28 23  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv1652309112101412D          

 28 31  0  0  0  0            999 V2000
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246670

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC1=CC=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3

> <INCHI_KEY>
RSUMDJRTAFBISX-UHFFFAOYSA-N

> <FORMULA>
C26H24O2

> <MOLECULAR_WEIGHT>
368.476

> <EXACT_MASS>
368.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.244597821318656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
7.0223487806666665

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.877326480112986

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
114.47170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246670
     RDKit          3D
1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.6447   -1.9762    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -1.6093   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -0.1853   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.5494   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    0.6296    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.3473    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    0.9759   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.1915   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -0.4873   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.3136   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.0526   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -0.3251   -2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -0.1924   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    0.4735   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.3505   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121   -0.4238    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357   -1.1019    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -1.9159    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -2.6173    2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -2.4923    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -1.6940    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -0.9754    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    1.4719   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    2.3828    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    3.5634    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    3.8781    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.9797    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    1.8177    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -2.7637    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.1560    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -2.5309    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -2.1731   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -2.0762   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -0.0852   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208    0.3646   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    1.6269   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.1708   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    0.9948    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.4431    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -0.9037   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -1.4374   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.1071   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381    0.8815   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1832   -0.5474    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -1.9979    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -3.2611    3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -3.0364    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -1.6255    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.1442   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    4.2108    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    4.8072    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.2367    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 11 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
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  7  1  0
 22 13  1  0
 28 23  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.674  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.675  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11    7                                                  
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   19                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0246670
HETATM    1  C1  UNL     1       5.645  -1.976   0.402  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.802  -1.609  -1.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.704  -0.185  -1.395  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.428   0.549  -1.195  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.958   0.630   0.209  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.790   1.347   0.425  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.541   0.976  -0.019  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.298  -0.192  -0.696  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.019  -0.487  -1.100  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.077   0.314  -0.873  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.363  -0.053  -1.340  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.389  -0.325  -2.624  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.644  -0.192  -0.722  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.718   0.474  -1.266  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.965   0.351  -0.714  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.212  -0.424   0.386  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.136  -1.102   0.944  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.341  -1.916   2.063  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.316  -2.617   2.648  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.062  -2.492   2.091  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.863  -1.694   0.994  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.879  -0.975   0.385  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.821   1.472  -0.197  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.828   2.383   0.097  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.567   3.563   0.777  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.296   3.878   1.188  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.699   2.980   0.899  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.447   1.818   0.231  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.455  -2.764   0.623  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.872  -1.156   1.094  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.704  -2.531   0.610  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.004  -2.173  -1.625  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.766  -2.076  -1.418  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.061  -0.085  -2.476  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.521   0.365  -0.833  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.634   1.627  -1.530  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.711   0.171  -1.944  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.776   0.995   0.858  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.764  -0.443   0.528  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.115  -0.904  -0.890  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.112  -1.437  -1.639  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.608   1.107  -2.137  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.838   0.882  -1.142  1.00  0.00           H  
HETATM   44  H16 UNL     1      -7.183  -0.547   0.855  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.338  -1.998   2.485  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.454  -3.261   3.522  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.205  -3.036   2.521  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.891  -1.625   0.598  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.807   2.144  -0.220  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.412   4.211   0.960  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.107   4.807   1.719  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.719   3.237   1.231  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7
CONECT    7    8    8   28
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   11   23
CONECT   11   12   12   13
CONECT   13   14   14   22
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   18   22
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21   47
CONECT   21   22   22   48
CONECT   23   24   24   28
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27   51
CONECT   27   28   28   52
END

HMDB0246670
     RDKit          3D
1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.6447   -1.9762    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -1.6093   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -0.1853   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.5494   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    0.6296    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.3473    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    0.9759   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.1915   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -0.4873   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.3136   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.0526   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -0.3251   -2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -0.1924   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    0.4735   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    0.3505   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121   -0.4238    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357   -1.1019    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -1.9159    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -2.6173    2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -2.4923    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -1.6940    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -0.9754    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    1.4719   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    2.3828    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    3.5634    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    3.8781    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.9797    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    1.8177    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -2.7637    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.1560    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -2.5309    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -2.1731   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -2.0762   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -0.0852   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208    0.3646   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    1.6269   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.1708   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    0.9948    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.4431    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -0.9037   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -1.4374   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.1071   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381    0.8815   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1832   -0.5474    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -1.9979    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -3.2611    3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -3.0364    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -1.6255    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.1442   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    4.2108    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    4.8072    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.2367    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 11 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
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  7  1  0
 22 13  1  0
 28 23  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CB13 Compound	HMDB
Naphthalen-1-yl-(4-pentyloxynaphthalen-1-yl)methanone	HMDB
CB-13	HMDB
1-Naphthalenyl(4-(pentyloxy)-1-naphthalenyl)methanone	HMDB

Chemical Formula

C₂₆H₂₄O₂

Average Molecular Weight

368.476

Monoisotopic Molecular Weight

368.177630013

IUPAC Name

(naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone

Traditional Name

(naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone

CAS Registry Number

Not Available

SMILES

CCCCCOC1=CC=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12

InChI Identifier

InChI=1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3

InChI Key

RSUMDJRTAFBISX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
1-naphthalenecarboxylic acid or derivatives
Naphthalene
Aryl ketone
Phenol ether
Alkyl aryl ether
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.73	ALOGPS
logP	7.02	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.47 m³·mol⁻¹	ChemAxon
Polarizability	43.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	228.84	30932474
DeepCCS	[M+Na]+	205.006	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	190.9	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	24.6524 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3643.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	790.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	327.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	410.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	549.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1251.1 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	1179.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2007.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1008.8 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	2510.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	766.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	619.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	580.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	656.3 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone	CCCCCOC1=CC=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12	4339.7	Standard polar	33892256
1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone	CCCCCOC1=CC=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12	3190.3	Standard non polar	33892256
1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone	CCCCCOC1=CC=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12	3318.6	Semi standard non polar	33892256

Spectra

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

7975182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9799417

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-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone (HMDB0246670)

MOL for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

3D MOL for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

3D SDF for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

3D-SDF for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

PDB for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

3D PDB for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

SMILES for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

INCHI for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

Structure for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

3D Structure for HMDB0246670 (1-Naphthalenyl[4-(pentyloxy)-1-naphthalenyl]methanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized