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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:53:47 UTC

Update Date

2021-09-26 23:11:09 UTC

HMDB ID

HMDB0255910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octocrylene

Description

Octocrylene belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Octocrylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octocrylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octocrylene 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


  Mrv1533004261506292D          

 27 28  0  0  0  0            999 V2000
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END

HMDB0255910
     RDKit          3D
Octocrylene
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.3860    1.6295    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    1.1806   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    0.8095   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.3030    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.7980    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -1.2960   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -2.4699   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.2549    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.1435    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    0.1609    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.3221   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -0.0046    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.1842    2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.3100    3.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.0329    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -0.1597    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -1.1678    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -1.2700    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -0.3896    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167    0.6189    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    0.7158    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.3230   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    1.4589   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    1.6543   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.7148   -3.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.4350   -3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.6227   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    1.8120    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    2.5342    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    0.8303    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.3998   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    2.0663   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.7370   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    0.4301   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.1345    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    0.0192    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -1.7022    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.7907   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   -0.5602   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -2.9591   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.0306   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -3.2318   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.2252    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.4144    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.8763    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -2.0659    3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704   -0.5149    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127    1.3050    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413    1.5098    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.2330   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    2.5588   -3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    0.8940   -4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -1.1979   -3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -1.5138   -1.4016 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 12 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END


  Mrv1533004261506292D          

 27 28  0  0  0  0            999 V2000
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255910

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3

> <INCHI_KEY>
FMJSMJQBSVNSBF-UHFFFAOYSA-N

> <FORMULA>
C24H27NO2

> <MOLECULAR_WEIGHT>
361.485

> <EXACT_MASS>
361.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37373674742396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.782948684666667

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.24693222629347

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
118.58350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octocrylene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255910
     RDKit          3D
Octocrylene
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.3860    1.6295    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    1.1806   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    0.8095   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.3030    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.7980    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -1.2960   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -2.4699   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.2549    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.1435    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    0.1609    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.3221   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -0.0046    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.1842    2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.3100    3.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.0329    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -0.1597    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -1.1678    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -1.2700    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -0.3896    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167    0.6189    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    0.7158    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.3230   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    1.4589   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    1.6543   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.7148   -3.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.4350   -3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.6227   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    1.8120    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    2.5342    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    0.8303    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.3998   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    2.0663   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.7370   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    0.4301   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.1345    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    0.0192    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -1.7022    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.7907   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   -0.5602   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -2.9591   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.0306   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -3.2318   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.2252    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.4144    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.8763    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -2.0659    3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704   -0.5149    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127    1.3050    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413    1.5098    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.2330   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    2.5588   -3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    0.8940   -4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -1.1979   -3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -1.5138   -1.4016 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 12 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   26                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   13   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   12   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0255910
HETATM    1  C1  UNL     1       6.386   1.629   1.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.944   1.181  -0.329  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.460   0.809  -0.370  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.258  -0.303   0.590  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.817  -0.798   0.671  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.308  -1.296  -0.617  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.167  -2.470  -1.141  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.028   0.255   1.318  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.685   0.143   1.544  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.380   0.161   0.704  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.168   0.322  -0.515  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.766  -0.005   1.198  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.948  -0.184   2.627  1.00  0.00           C  
HETATM   14  N1  UNL     1      -2.076  -0.310   3.791  1.00  0.00           N  
HETATM   15  C12 UNL     1      -2.793   0.033   0.427  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.137  -0.160   1.041  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.405  -1.168   1.933  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.692  -1.270   2.483  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.694  -0.390   2.155  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.417   0.619   1.258  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.151   0.716   0.720  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.845   0.323  -0.997  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.350   1.459  -1.587  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.412   1.654  -2.972  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.972   0.715  -3.788  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.477  -0.435  -3.220  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.412  -0.623  -1.844  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.530   1.812   1.717  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.036   2.534   0.955  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.999   0.830   1.486  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.576   0.400  -0.776  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.025   2.066  -1.022  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.927   1.737  -0.177  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.294   0.430  -1.420  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.937  -1.135   0.296  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.583   0.019   1.601  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.888  -1.702   1.356  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.322  -1.791  -0.429  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.157  -0.560  -1.418  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.719  -2.959  -0.340  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.817  -2.031  -1.940  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.537  -3.232  -1.642  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.209   1.225   0.749  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.497   0.414   2.362  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.648  -1.876   2.194  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.873  -2.066   3.178  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.670  -0.515   2.610  1.00  0.00           H  
HETATM   48  H21 UNL     1      -7.213   1.305   1.008  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.941   1.510   0.018  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.920   2.233  -0.973  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.011   2.559  -3.389  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.007   0.894  -4.862  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.927  -1.198  -3.840  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.801  -1.514  -1.402  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    8   37
CONECT    6    7   38   39
CONECT    7   40   41   42
CONECT    8    9   43   44
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   15   15
CONECT   13   14   14   14
CONECT   15   16   22
CONECT   16   17   17   21
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   49
CONECT   22   23   23   27
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   54
END

HMDB0255910
     RDKit          3D
Octocrylene
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.3860    1.6295    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    1.1806   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    0.8095   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.3030    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.7980    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -1.2960   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -2.4699   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.2549    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.1435    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    0.1609    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.3221   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -0.0046    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.1842    2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.3100    3.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.0329    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -0.1597    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050   -1.1678    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -1.2700    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -0.3896    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167    0.6189    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    0.7158    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.3230   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    1.4589   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    1.6543   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.7148   -3.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.4350   -3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.6227   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    1.8120    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    2.5342    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    0.8303    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.3998   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    2.0663   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.7370   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    0.4301   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.1345    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    0.0192    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -1.7022    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.7907   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   -0.5602   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -2.9591   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.0306   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -3.2318   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.2252    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.4144    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -1.8763    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -2.0659    3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704   -0.5149    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127    1.3050    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413    1.5098    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.2330   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    2.5588   -3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    0.8940   -4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -1.1979   -3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -1.5138   -1.4016 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 12 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octocrilene	Kegg
2-Ethylhexyl 2-cyano-3,3-diphenyl-2-propenoate	MeSH
2-Ethylhexyl 2-cyano-3,3-diphenylacrylate	MeSH
2-Ethylhexyl 2-cyano-3,3-diphenylprop-2-enoic acid	Generator

Chemical Formula

C₂₄H₂₇NO₂

Average Molecular Weight

361.485

Monoisotopic Molecular Weight

361.204179113

IUPAC Name

2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate

Traditional Name

octocrylene

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3

InChI Key

FMJSMJQBSVNSBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Cinnamic acid or derivatives
Cinnamic acid ester
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 (HMDB: HMDB0255910)

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	6.23	ALOGPS
logP	6.78	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.58 m³·mol⁻¹	ChemAxon
Polarizability	41.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.315	30932474
DeepCCS	[M-H]-	191.299	30932474
DeepCCS	[M-2H]-	226.84	30932474
DeepCCS	[M+Na]+	203.13	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	193.2	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	193.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	26.3678 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4085.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	867.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	320.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	456.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	630.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1268.8 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	1180.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2344.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	869.0 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	2290.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	824.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	648.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	516.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	554.3 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
Octocrylene	CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1	3403.2	Standard polar	33892256
Octocrylene	CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1	2525.4	Standard non polar	33892256
Octocrylene	CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1	2594.6	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 - Octocrylene GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-8392000000-7df1849d4d11f42cbe19	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octocrylene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octocrylene 20V, Positive-QTOF	splash10-0f89-0090000000-9bc63b566bcc1ee3ee78	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octocrylene 35V, Positive-QTOF	splash10-0ue9-0190000000-7bbeb1091ac567157bdd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octocrylene 10V, Positive-QTOF	splash10-0udi-0090000000-720e10b4cb30b5c5651a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octocrylene 20V, Positive-QTOF	splash10-0f89-0090000000-2ae1f0fc8653ed8a26bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octocrylene 40V, Positive-QTOF	splash10-0f89-0190000000-c9c951db319416b853c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octocrylene 30V, Positive-QTOF	splash10-001i-0090000000-a977ff239760b825aa77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octocrylene 50V, Positive-QTOF	splash10-0ufr-0490000000-bdacf2f5dfcc29d4d863	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octocrylene 10V, Positive-QTOF	splash10-03di-1937000000-e991ddf4a4f445b4a358	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octocrylene 20V, Positive-QTOF	splash10-03xr-4922000000-1d813a8f22fad6edc3a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octocrylene 40V, Positive-QTOF	splash10-014i-9620000000-bd6cd0d7223337914f86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octocrylene 10V, Negative-QTOF	splash10-03di-0759000000-57dbcea9ad84241544f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octocrylene 20V, Negative-QTOF	splash10-0f6x-0951000000-fcb8e4ebdf526eef3704	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octocrylene 40V, Negative-QTOF	splash10-0v00-6690000000-47a9b34fd363cf122c33	2016-08-03	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

21165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Octocrylene

METLIN ID

Not Available

PubChem Compound

22571

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1131441

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 Octocrylene (HMDB0255910)

MOL for HMDB0255910 (Octocrylene)

3D MOL for HMDB0255910 (Octocrylene)

3D SDF for HMDB0255910 (Octocrylene)

3D-SDF for HMDB0255910 (Octocrylene)

PDB for HMDB0255910 (Octocrylene)

3D PDB for HMDB0255910 (Octocrylene)

SMILES for HMDB0255910 (Octocrylene)

INCHI for HMDB0255910 (Octocrylene)

Structure for HMDB0255910 (Octocrylene)

3D Structure for HMDB0255910 (Octocrylene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra