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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-09 19:54:55 UTC

Update Date

2019-07-23 07:17:27 UTC

HMDB ID

HMDB0061926

Secondary Accession Numbers

HMDB61926

Metabolite Identification

Common Name

P,P-Dioctyldiphenylamine

Description

P,P-Dioctyldiphenylamine belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. P,P-Dioctyldiphenylamine is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 10091415552D          

 29 30  0  0  0  0            999 V2000
   10.0025    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 15  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END

HMDB0061926
     RDKit          3D
P,P-Dioctyldiphenylamine
 72 73  0  0  0  0  0  0  0  0999 V2000
   -9.9113    1.6893   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2506    0.4181   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7115    0.6859    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0606   -0.5308    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9146   -0.9940    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691    0.1020    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    0.5006    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -0.6040    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.0511    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -0.3717    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -0.7251    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -1.7506   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -2.1035   -0.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.2782   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    0.0910   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.8894   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.3072   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1071   -1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    1.4947   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    0.2521    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070    0.6166    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    1.4243    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    0.7005    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013   -0.5967    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017   -1.2443   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.0650   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.8376   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -2.4252   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -2.0547    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479    2.4481   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5738    2.0618   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4915    1.3767   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0131   -0.3856   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4078    0.1666   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    1.5435    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5885    1.0265    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345   -0.2774    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7931   -1.3812    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -1.8915    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -1.2839   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.2912   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    0.9617   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.3640    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072    0.9419    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -1.4404    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.1784    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.4397    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.1646    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -3.1011   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    0.5819   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.9641   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.6572   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    2.0741   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    2.1508   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    2.0751   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435   -0.2719    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -0.3701   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    1.2727    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.3131    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2396    1.5654    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141    2.3881    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    0.5429   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6404    1.3621    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530   -0.3742    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -1.2720    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.1424    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055   -1.5860   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205   -0.5322   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.5100   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.9117   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -3.2307   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -2.6088    0.2239 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
 27 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
M  END


  Mrv0541 10091415552D          

 29 30  0  0  0  0            999 V2000
   10.0025    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 15  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061926

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=CC=C(NC2=CC=C(CCCCCCCC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3

> <INCHI_KEY>
QAPVYZRWKDXNDK-UHFFFAOYSA-N

> <FORMULA>
C28H43N

> <MOLECULAR_WEIGHT>
393.6477

> <EXACT_MASS>
393.339550381

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.716024891725226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-octyl-N-(4-octylphenyl)aniline

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
10.66397568

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.530086956962168

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
129.0406

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-octyl-N-(4-octylphenyl)aniline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061926
     RDKit          3D
P,P-Dioctyldiphenylamine
 72 73  0  0  0  0  0  0  0  0999 V2000
   -9.9113    1.6893   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2506    0.4181   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7115    0.6859    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0606   -0.5308    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9146   -0.9940    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691    0.1020    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    0.5006    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -0.6040    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.0511    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -0.3717    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -0.7251    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -1.7506   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -2.1035   -0.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.2782   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    0.0910   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.8894   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.3072   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1071   -1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    1.4947   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    0.2521    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070    0.6166    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    1.4243    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    0.7005    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013   -0.5967    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017   -1.2443   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.0650   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.8376   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -2.4252   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -2.0547    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479    2.4481   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5738    2.0618   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4915    1.3767   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0131   -0.3856   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4078    0.1666   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    1.5435    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5885    1.0265    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345   -0.2774    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7931   -1.3812    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -1.8915    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -1.2839   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.2912   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    0.9617   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.3640    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072    0.9419    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -1.4404    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.1784    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.4397    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.1646    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -3.1011   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    0.5819   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.9641   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.6572   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    2.0741   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    2.1508   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    2.0751   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435   -0.2719    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -0.3701   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    1.2727    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.3131    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2396    1.5654    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141    2.3881    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    0.5429   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6404    1.3621    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530   -0.3742    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -1.2720    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.1424    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055   -1.5860   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205   -0.5322   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.5100   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.9117   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -3.2307   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -2.6088    0.2239 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
 27 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
M  END

HEADER    PROTEIN                                 09-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-14         0                                  
HETATM    1  C   UNK     0      18.671   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   25                                                       
CONECT   16   14   26                                                       
CONECT   17   21   25                                                       
CONECT   18   22   25                                                       
CONECT   19   23   26                                                       
CONECT   20   24   26                                                       
CONECT   21   17   27                                                       
CONECT   22   18   27                                                       
CONECT   23   19   28                                                       
CONECT   24   20   28                                                       
CONECT   25   15   17   18                                                  
CONECT   26   16   19   20                                                  
CONECT   27   21   22   29                                                  
CONECT   28   23   24   29                                                  
CONECT   29   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0061926
HETATM    1  C1  UNL     1      -9.911   1.689  -1.444  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.251   0.418  -0.899  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.711   0.686   0.470  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.061  -0.531   1.064  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.915  -0.994   0.212  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.869   0.102   0.083  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.299   0.501   1.404  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.572  -0.604   2.116  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.419  -1.051   1.324  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.218  -0.372   1.535  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.082  -0.725   0.839  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.049  -1.751  -0.095  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.102  -2.104  -0.831  1.00  0.00           N  
HETATM   14  C13 UNL     1       1.199  -1.278  -1.137  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.063   0.091  -1.203  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.171   0.889  -1.482  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.403   0.307  -1.693  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.620   1.107  -1.993  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.350   1.495  -0.722  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.781   0.252   0.050  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.507   0.617   1.315  1.00  0.00           C  
HETATM   22  C21 UNL     1       7.753   1.424   1.057  1.00  0.00           C  
HETATM   23  C22 UNL     1       8.749   0.700   0.202  1.00  0.00           C  
HETATM   24  C23 UNL     1       9.201  -0.597   0.844  1.00  0.00           C  
HETATM   25  C24 UNL     1      10.202  -1.244  -0.100  1.00  0.00           C  
HETATM   26  C25 UNL     1       3.568  -1.065  -1.634  1.00  0.00           C  
HETATM   27  C26 UNL     1       2.470  -1.838  -1.358  1.00  0.00           C  
HETATM   28  C27 UNL     1      -2.260  -2.425  -0.298  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.381  -2.055   0.409  1.00  0.00           C  
HETATM   30  H1  UNL     1      -9.148   2.448  -1.661  1.00  0.00           H  
HETATM   31  H2  UNL     1     -10.574   2.062  -0.637  1.00  0.00           H  
HETATM   32  H3  UNL     1     -10.492   1.377  -2.352  1.00  0.00           H  
HETATM   33  H4  UNL     1     -10.013  -0.386  -0.916  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.408   0.167  -1.584  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.001   1.544   0.398  1.00  0.00           H  
HETATM   36  H7  UNL     1      -9.589   1.026   1.089  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.735  -0.277   2.092  1.00  0.00           H  
HETATM   38  H9  UNL     1      -8.793  -1.381   1.119  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.468  -1.891   0.724  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.290  -1.284  -0.787  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.002  -0.291  -0.527  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.264   0.962  -0.472  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.596   1.364   1.214  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.107   0.942   2.024  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.252  -1.440   2.384  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.206  -0.178   3.080  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.180   0.440   2.252  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.186  -0.165   1.075  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.159  -3.101  -1.202  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.108   0.582  -1.064  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.061   1.964  -1.532  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.267   0.657  -2.746  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.245   2.074  -2.429  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.196   2.151  -0.929  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.617   2.075  -0.102  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.844  -0.272   0.358  1.00  0.00           H  
HETATM   57  H28 UNL     1       6.384  -0.370  -0.634  1.00  0.00           H  
HETATM   58  H29 UNL     1       5.817   1.273   1.903  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.730  -0.313   1.854  1.00  0.00           H  
HETATM   60  H31 UNL     1       8.240   1.565   2.066  1.00  0.00           H  
HETATM   61  H32 UNL     1       7.514   2.388   0.609  1.00  0.00           H  
HETATM   62  H33 UNL     1       8.356   0.543  -0.818  1.00  0.00           H  
HETATM   63  H34 UNL     1       9.640   1.362   0.107  1.00  0.00           H  
HETATM   64  H35 UNL     1       9.753  -0.374   1.774  1.00  0.00           H  
HETATM   65  H36 UNL     1       8.373  -1.272   1.065  1.00  0.00           H  
HETATM   66  H37 UNL     1      10.641  -2.142   0.386  1.00  0.00           H  
HETATM   67  H38 UNL     1       9.705  -1.586  -1.034  1.00  0.00           H  
HETATM   68  H39 UNL     1      11.021  -0.532  -0.293  1.00  0.00           H  
HETATM   69  H40 UNL     1       4.540  -1.510  -1.801  1.00  0.00           H  
HETATM   70  H41 UNL     1       2.544  -2.912  -1.300  1.00  0.00           H  
HETATM   71  H42 UNL     1      -2.287  -3.231  -1.013  1.00  0.00           H  
HETATM   72  H43 UNL     1      -4.304  -2.609   0.224  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   10   29
CONECT   10   11   47
CONECT   11   12   12   48
CONECT   12   13   28
CONECT   13   14   49
CONECT   14   15   15   27
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   26
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   66   67   68
CONECT   26   27   27   69
CONECT   27   70
CONECT   28   29   29   71
CONECT   29   72
END

HMDB0061926
     RDKit          3D
P,P-Dioctyldiphenylamine
 72 73  0  0  0  0  0  0  0  0999 V2000
   -9.9113    1.6893   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2506    0.4181   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7115    0.6859    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0606   -0.5308    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9146   -0.9940    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691    0.1020    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    0.5006    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -0.6040    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.0511    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -0.3717    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -0.7251    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -1.7506   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -2.1035   -0.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.2782   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    0.0910   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.8894   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.3072   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1071   -1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    1.4947   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    0.2521    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070    0.6166    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    1.4243    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    0.7005    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013   -0.5967    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017   -1.2443   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.0650   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.8376   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -2.4252   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -2.0547    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479    2.4481   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5738    2.0618   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4915    1.3767   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0131   -0.3856   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4078    0.1666   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    1.5435    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5885    1.0265    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345   -0.2774    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7931   -1.3812    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -1.8915    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -1.2839   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.2912   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2644    0.9617   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.3640    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072    0.9419    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -1.4404    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.1784    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.4397    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.1646    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -3.1011   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    0.5819   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.9641   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.6572   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    2.0741   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    2.1508   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    2.0751   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435   -0.2719    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -0.3701   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    1.2727    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.3131    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2396    1.5654    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141    2.3881    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    0.5429   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6404    1.3621    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530   -0.3742    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -1.2720    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.1424    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055   -1.5860   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205   -0.5322   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.5100   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.9117   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -3.2307   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -2.6088    0.2239 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
 27 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₃N

Average Molecular Weight

393.6477

Monoisotopic Molecular Weight

393.339550381

IUPAC Name

4-octyl-N-(4-octylphenyl)aniline

Traditional Name

4-octyl-N-(4-octylphenyl)aniline

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1=CC=C(NC2=CC=C(CCCCCCCC)C=C2)C=C1

InChI Identifier

InChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3

InChI Key

QAPVYZRWKDXNDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
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

Saliva (HMDB: HMDB0061926)

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
Water Solubility	8.5e-06 g/L	ALOGPS
logP	9.57	ALOGPS
logP	10.66	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	129.04 m³·mol⁻¹	ChemAxon
Polarizability	52.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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
DarkChem	[M+H]+	204.886	31661259
DarkChem	[M-H]-	208.447	31661259
DeepCCS	[M+H]+	216.428	30932474
DeepCCS	[M-H]-	213.878	30932474
DeepCCS	[M-2H]-	247.491	30932474
DeepCCS	[M+Na]+	222.842	30932474
AllCCS	[M+H]+	207.7	32859911
AllCCS	[M+H-H2O]+	205.7	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	194.9	32859911
AllCCS	[M+Na-2H]-	197.1	32859911
AllCCS	[M+HCOO]-	199.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
P,P-Dioctyldiphenylamine	CCCCCCCCC1=CC=C(NC2=CC=C(CCCCCCCC)C=C2)C=C1	3909.5	Standard polar	33892256
P,P-Dioctyldiphenylamine	CCCCCCCCC1=CC=C(NC2=CC=C(CCCCCCCC)C=C2)C=C1	3116.8	Standard non polar	33892256
P,P-Dioctyldiphenylamine	CCCCCCCCC1=CC=C(NC2=CC=C(CCCCCCCC)C=C2)C=C1	3340.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
P,P-Dioctyldiphenylamine,1TMS,isomer #1	CCCCCCCCC1=CC=C(N(C2=CC=C(CCCCCCCC)C=C2)[Si](C)(C)C)C=C1	3317.8	Semi standard non polar	33892256
P,P-Dioctyldiphenylamine,1TMS,isomer #1	CCCCCCCCC1=CC=C(N(C2=CC=C(CCCCCCCC)C=C2)[Si](C)(C)C)C=C1	3133.4	Standard non polar	33892256
P,P-Dioctyldiphenylamine,1TMS,isomer #1	CCCCCCCCC1=CC=C(N(C2=CC=C(CCCCCCCC)C=C2)[Si](C)(C)C)C=C1	3462.2	Standard polar	33892256
P,P-Dioctyldiphenylamine,1TBDMS,isomer #1	CCCCCCCCC1=CC=C(N(C2=CC=C(CCCCCCCC)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3517.4	Semi standard non polar	33892256
P,P-Dioctyldiphenylamine,1TBDMS,isomer #1	CCCCCCCCC1=CC=C(N(C2=CC=C(CCCCCCCC)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3270.3	Standard non polar	33892256
P,P-Dioctyldiphenylamine,1TBDMS,isomer #1	CCCCCCCCC1=CC=C(N(C2=CC=C(CCCCCCCC)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3540.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - P,P-Dioctyldiphenylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9034000000-88174aa15af378dfb8e9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P,P-Dioctyldiphenylamine 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 - P,P-Dioctyldiphenylamine 10V, Positive-QTOF	splash10-0006-0109000000-66437c2ef6bfa0761111	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 20V, Positive-QTOF	splash10-000f-9626000000-a8bd5c19ca82a0c16bca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 40V, Positive-QTOF	splash10-052f-9301000000-b2dd6f7e93b43fd414ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 10V, Negative-QTOF	splash10-0006-0009000000-22eead165f477a62cfcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 20V, Negative-QTOF	splash10-0006-0009000000-326ea292ee448a5bf548	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 40V, Negative-QTOF	splash10-0ug3-7689000000-7caa3ff86564474f2b3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 10V, Negative-QTOF	splash10-0006-0009000000-e3b4ef81fd53f068c77d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 20V, Negative-QTOF	splash10-0006-0009000000-e3b4ef81fd53f068c77d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 40V, Negative-QTOF	splash10-0ul0-0296000000-ad1313502c946d2cabf4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 10V, Positive-QTOF	splash10-0006-0009000000-c2fb19d827082351027f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 20V, Positive-QTOF	splash10-0006-0019000000-65169e55589fa2d113c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P,P-Dioctyldiphenylamine 40V, Positive-QTOF	splash10-0kml-6295000000-de6cfade8b5dc1a1e013	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7569

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

Lester A. Doe, Jr., Lester A. Brooks, 'Multifunctional additives for lubricants.' U.S. Patent US4202782, issued November, 1973. [Link]
Roy J. Jackson, Jr., 'Stabilized polyester compositions.' U.S. Patent US4303576, issued March, 1969. [Link]
Gary L. Statton, James M. Gaul, 'Stabilized polyoxyalkylene polyether polyols and polyurethane foams prepared therefrom.' U.S. Patent US4444676, issued December, 1982. [Link]
Milton Braid, 'Lubricants containing amine antioxidants.' U.S. Patent USRE0288055, issued February, 1970. [Link]

Showing metabocard for P,P-Dioctyldiphenylamine (HMDB0061926)

MOL for HMDB0061926 (P,P-Dioctyldiphenylamine)

3D MOL for HMDB0061926 (P,P-Dioctyldiphenylamine)

3D SDF for HMDB0061926 (P,P-Dioctyldiphenylamine)

3D-SDF for HMDB0061926 (P,P-Dioctyldiphenylamine)

PDB for HMDB0061926 (P,P-Dioctyldiphenylamine)

3D PDB for HMDB0061926 (P,P-Dioctyldiphenylamine)

SMILES for HMDB0061926 (P,P-Dioctyldiphenylamine)

INCHI for HMDB0061926 (P,P-Dioctyldiphenylamine)

Structure for HMDB0061926 (P,P-Dioctyldiphenylamine)

3D Structure for HMDB0061926 (P,P-Dioctyldiphenylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra