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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:12:12 UTC

Update Date

2021-09-26 22:56:43 UTC

HMDB ID

HMDB0247191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,4,7,10-Tetratert-butylperylene

Description

1,4,7,10-Tetratert-butylperylene belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 1,4,7,10-Tetratert-butylperylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4,7,10-tetratert-butylperylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4,7,10-Tetratert-butylperylene 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


  Mrv1652309112102122D          

 36 40  0  0  0  0            999 V2000
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    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  1  0  0  0  0
M  END

HMDB0247191
     RDKit          3D
1,4,7,10-Tetratert-butylperylene
 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112102122D          

 36 40  0  0  0  0            999 V2000
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    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  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
  6 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
  5 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247191

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=C2C=CC(=C3C4=C5C(C=CC(=C5C(C=C1)=C23)C(C)(C)C)=C(C=C4)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H44/c1-33(2,3)25-17-15-23-29-21(25)13-19-27(35(7,8)9)31(29)24-16-18-26(34(4,5)6)22-14-20-28(36(10,11)12)32(23)30(22)24/h13-20H,1-12H3

> <INCHI_KEY>
UUGBGJGAHVLTRN-UHFFFAOYSA-N

> <FORMULA>
C36H44

> <MOLECULAR_WEIGHT>
476.748

> <EXACT_MASS>
476.344301417

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.83371094992754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,7,10-tetra-tert-butylperylene

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
11.453629320000001

> <ALOGPS_LOGS>
-9.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
157.83640000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,7,10-tetra-tert-butylperylene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247191
     RDKit          3D
1,4,7,10-Tetratert-butylperylene
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.3142    1.1519    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    0.1273    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -1.1301    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686    0.4716   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -0.2869    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -1.5840    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -1.8966    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.9554    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.3641    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -2.6747    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -3.8833    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -5.1504    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -4.1206   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -4.1388   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -2.9272    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.9446    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -0.6553    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    0.2972    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -0.0824    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -0.4831    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    1.1964    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092   -1.0597   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    1.5518   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.8969   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.9600   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    1.3330   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.6560   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    3.7369   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    4.9309   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    4.4897    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    3.8790   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    2.8741   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.9493   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.6729    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.3583   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.3333    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    1.5399    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    0.7219    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919    1.9608    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234   -1.9169    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -1.4455    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8866   -0.8033    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656    1.3934   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766   -0.3137   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637    0.4857   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.3346    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.8048    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -4.9550    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -5.9828    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -5.5325    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -5.1206   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -3.4633   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -4.4869   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -4.1714   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -3.3238   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -5.1069   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -3.9368    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -2.2285    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -1.3953    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173    0.2967    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.5453    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.8897    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    1.9545    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    1.4614   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -1.8542   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -1.4506   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.5776   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    2.2880   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    2.8243   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    5.2236   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    5.8194   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    4.7631   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.9367    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    5.4123    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    4.9966   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    2.8866   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    4.4529   -3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    4.4611   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    3.8910   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    2.2279   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  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  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 25 36  1  0
 34  5  1  0
 35  8  1  0
 36  9  1  0
 36 17  2  0
 35 26  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 29 70  1  0
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 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  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      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.233   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.773   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104  -2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.232  -4.414   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.772  -1.746   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.565   3.286   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.105   5.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5                                                       
CONECT   15   12   16   24                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   10   24                                                  
CONECT   24   23   19   15                                                  
CONECT   25   20   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   16   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33    9   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0247191
HETATM    1  C1  UNL     1      -5.314   1.152   1.601  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.052   0.127   0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.823  -1.130   1.000  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.669   0.472  -0.804  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.638  -0.287   0.407  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.235  -1.584   0.659  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.900  -1.897   0.562  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.976  -0.955   0.211  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.342  -1.364   0.289  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.563  -2.675   0.569  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.197  -3.883   0.165  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.323  -5.150   0.832  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.340  -4.121  -0.715  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.833  -4.139  -1.171  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.967  -2.927   0.801  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.921  -1.945   0.711  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.599  -0.655   0.392  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.570   0.297   0.193  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.980  -0.082   0.480  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.227  -0.483   1.906  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.816   1.196   0.277  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.509  -1.060  -0.541  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.229   1.552  -0.226  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.888   1.897  -0.456  1.00  0.00           C  
HETATM   25  C25 UNL     1       0.937   0.960  -0.251  1.00  0.00           C  
HETATM   26  C26 UNL     1      -0.406   1.333  -0.359  1.00  0.00           C  
HETATM   27  C27 UNL     1      -0.739   2.656  -0.616  1.00  0.00           C  
HETATM   28  C28 UNL     1       0.149   3.737  -0.938  1.00  0.00           C  
HETATM   29  C29 UNL     1      -0.899   4.931  -1.138  1.00  0.00           C  
HETATM   30  C30 UNL     1       0.879   4.490   0.177  1.00  0.00           C  
HETATM   31  C31 UNL     1       0.709   3.879  -2.337  1.00  0.00           C  
HETATM   32  C32 UNL     1      -2.138   2.874  -0.501  1.00  0.00           C  
HETATM   33  C33 UNL     1      -3.084   1.949  -0.178  1.00  0.00           C  
HETATM   34  C34 UNL     1      -2.705   0.673   0.066  1.00  0.00           C  
HETATM   35  C35 UNL     1      -1.383   0.358  -0.031  1.00  0.00           C  
HETATM   36  C36 UNL     1       1.272  -0.333   0.172  1.00  0.00           C  
HETATM   37  H1  UNL     1      -4.378   1.540   2.093  1.00  0.00           H  
HETATM   38  H2  UNL     1      -5.877   0.722   2.492  1.00  0.00           H  
HETATM   39  H3  UNL     1      -5.992   1.961   1.258  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.823  -1.917   0.251  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.439  -1.446   1.991  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.887  -0.803   1.198  1.00  0.00           H  
HETATM   43  H7  UNL     1      -6.266   1.393  -0.758  1.00  0.00           H  
HETATM   44  H8  UNL     1      -6.377  -0.314  -1.172  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.864   0.486  -1.581  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.952  -2.335   0.927  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.600  -2.805   0.976  1.00  0.00           H  
HETATM   48  H12 UNL     1       0.485  -4.955   1.937  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.395  -5.983   0.696  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.273  -5.532   0.487  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.184  -5.121  -1.338  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.483  -3.463  -1.595  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.299  -4.487  -0.247  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.813  -4.171  -0.766  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.567  -3.324  -1.836  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.529  -5.107  -1.550  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.209  -3.937   1.086  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.945  -2.228   0.894  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.848  -1.395   2.023  1.00  0.00           H  
HETATM   60  H24 UNL     1       5.817   0.297   2.485  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.280  -0.545   2.518  1.00  0.00           H  
HETATM   62  H26 UNL     1       6.851   0.890   0.621  1.00  0.00           H  
HETATM   63  H27 UNL     1       5.449   1.955   0.986  1.00  0.00           H  
HETATM   64  H28 UNL     1       5.802   1.461  -0.777  1.00  0.00           H  
HETATM   65  H29 UNL     1       6.099  -1.854  -0.062  1.00  0.00           H  
HETATM   66  H30 UNL     1       4.707  -1.451  -1.225  1.00  0.00           H  
HETATM   67  H31 UNL     1       6.230  -0.578  -1.266  1.00  0.00           H  
HETATM   68  H32 UNL     1       4.018   2.288  -0.381  1.00  0.00           H  
HETATM   69  H33 UNL     1       1.794   2.824  -0.797  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.325   5.224  -0.201  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.232   5.819  -1.438  1.00  0.00           H  
HETATM   72  H36 UNL     1      -1.489   4.763  -2.022  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.957   3.937   1.120  1.00  0.00           H  
HETATM   74  H38 UNL     1       0.321   5.412   0.550  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.800   4.997  -0.171  1.00  0.00           H  
HETATM   76  H40 UNL     1       0.745   2.887  -2.857  1.00  0.00           H  
HETATM   77  H41 UNL     1       0.055   4.453  -3.064  1.00  0.00           H  
HETATM   78  H42 UNL     1       1.644   4.461  -2.400  1.00  0.00           H  
HETATM   79  H43 UNL     1      -2.472   3.891  -0.696  1.00  0.00           H  
HETATM   80  H44 UNL     1      -4.118   2.228  -0.135  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    5
CONECT    3   40   41   42
CONECT    4   43   44   45
CONECT    5    6    6   34
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   15
CONECT   11   12   13   14
CONECT   12   48   49   50
CONECT   13   51   52   53
CONECT   14   54   55   56
CONECT   15   16   16   57
CONECT   16   17   58
CONECT   17   18   36   36
CONECT   18   19   23   23
CONECT   19   20   21   22
CONECT   20   59   60   61
CONECT   21   62   63   64
CONECT   22   65   66   67
CONECT   23   24   68
CONECT   24   25   25   69
CONECT   25   26   36
CONECT   26   27   35   35
CONECT   27   28   32   32
CONECT   28   29   30   31
CONECT   29   70   71   72
CONECT   30   73   74   75
CONECT   31   76   77   78
CONECT   32   33   79
CONECT   33   34   34   80
CONECT   34   35
END

HMDB0247191
     RDKit          3D
1,4,7,10-Tetratert-butylperylene
 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.3142    1.1519    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    0.1273    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -1.1301    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686    0.4716   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -0.2869    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -1.5840    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -1.8966    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.9554    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.3641    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -2.6747    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -3.8833    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -5.1504    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -4.1206   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -4.1388   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -2.9272    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.9446    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -0.6553    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    0.2972    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -0.0824    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -0.4831    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    1.1964    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092   -1.0597   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    1.5518   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.8969   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.9600   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    1.3330   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.6560   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    3.7369   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    4.9309   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    4.4897    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    3.8790   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    2.8741   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    1.9493   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.6729    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.3583   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.3333    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    1.5399    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    0.7219    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919    1.9608    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234   -1.9169    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -1.4455    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8866   -0.8033    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656    1.3934   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766   -0.3137   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637    0.4857   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.3346    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.8048    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -4.9550    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -5.9828    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -5.5325    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -5.1206   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -3.4633   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -4.4869   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -4.1714   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -3.3238   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -5.1069   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -3.9368    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -2.2285    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -1.3953    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173    0.2967    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.5453    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.8897    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    1.9545    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    1.4614   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -1.8542   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -1.4506   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.5776   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    2.2880   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    2.8243   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    5.2236   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    5.8194   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    4.7631   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.9367    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    5.4123    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    4.9966   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    2.8866   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    4.4529   -3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    4.4611   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    3.8910   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    2.2279   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  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  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 25 36  1  0
 34  5  1  0
 35  8  1  0
 36  9  1  0
 36 17  2  0
 35 26  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄

Average Molecular Weight

476.748

Monoisotopic Molecular Weight

476.344301417

IUPAC Name

1,4,7,10-tetra-tert-butylperylene

Traditional Name

1,4,7,10-tetra-tert-butylperylene

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=C2C=CC(=C3C4=C5C(C=CC(=C5C(C=C1)=C23)C(C)(C)C)=C(C=C4)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C36H44/c1-33(2,3)25-17-15-23-29-21(25)13-19-27(35(7,8)9)31(29)24-16-18-26(34(4,5)6)22-14-20-28(36(10,11)12)32(23)30(22)24/h13-20H,1-12H3

InChI Key

UUGBGJGAHVLTRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Anthracene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.28	ALOGPS
logP	11.45	ChemAxon
logS	-9.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.84 m³·mol⁻¹	ChemAxon
Polarizability	61.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	267.682	30932474
DeepCCS	[M+Na]+	242.115	30932474
AllCCS	[M+H]+	213.2	32859911
AllCCS	[M+H-H2O]+	211.4	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.3	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	36.3091 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4437.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1260.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	473.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	679.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	467.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1774.4 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	1452.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	137.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2540.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1494.3 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	3122.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	995.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	800.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	681.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	838.4 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	10.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4,7,10-Tetratert-butylperylene	CC(C)(C)C1=C2C=CC(=C3C4=C5C(C=CC(=C5C(C=C1)=C23)C(C)(C)C)=C(C=C4)C(C)(C)C)C(C)(C)C	3975.1	Standard polar	33892256
1,4,7,10-Tetratert-butylperylene	CC(C)(C)C1=C2C=CC(=C3C4=C5C(C=CC(=C5C(C=C1)=C23)C(C)(C)C)=C(C=C4)C(C)(C)C)C(C)(C)C	4119.0	Standard non polar	33892256
1,4,7,10-Tetratert-butylperylene	CC(C)(C)C1=C2C=CC(=C3C4=C5C(C=CC(=C5C(C=C1)=C23)C(C)(C)C)=C(C=C4)C(C)(C)C)C(C)(C)C	3364.0	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 - 1,4,7,10-Tetratert-butylperylene GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-1000900000-2b8825c439bc0bc32d71	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,7,10-Tetratert-butylperylene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 10V, Positive-QTOF	splash10-004i-0000900000-49bb265f3e4c55116964	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 20V, Positive-QTOF	splash10-004i-0000900000-806f94f0698e808978f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 40V, Positive-QTOF	splash10-0fba-1004900000-9b62ba7ade5b85f839a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 10V, Negative-QTOF	splash10-004i-0000900000-f3dbd811eff3a75256fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 20V, Negative-QTOF	splash10-004i-0000900000-f3dbd811eff3a75256fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,7,10-Tetratert-butylperylene 40V, Negative-QTOF	splash10-03xr-0009800000-cd23655e6aa2f2779c3d	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

10760009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22023143

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 1,4,7,10-Tetratert-butylperylene (HMDB0247191)

MOL for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

3D MOL for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

3D SDF for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

3D-SDF for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

PDB for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

3D PDB for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

SMILES for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

INCHI for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

Structure for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

3D Structure for HMDB0247191 (1,4,7,10-Tetratert-butylperylene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra