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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:20:35 UTC

Update Date

2021-09-26 23:12:41 UTC

HMDB ID

HMDB0256763

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prenylamine

Description

Prenylamine 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 very few articles have been published on Prenylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prenylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prenylamine 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

HMDB0257067
     RDKit          3D
R-(-)-Prenylamine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.7718   -1.7696    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -0.5540   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.4312    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -0.0676    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.6363    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -1.1300    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844   -1.0214    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -0.4575    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    0.0250   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    0.1508   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -0.5738   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.3782   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.7887   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    1.7038   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    2.7917   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.6627   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.4642   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    2.4049   -2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    1.5452   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.3893    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.5386   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -2.5954    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.5479    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4026    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.3670    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.5922    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -2.2176    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.5980    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.8973   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.7375    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    1.3736   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -0.7411    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   -1.5800    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621   -1.4153    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -0.4150   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.4653   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    1.0808   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.4704   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -0.7303   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -0.1736   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    1.2166   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.3321    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    2.9595    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    4.5234    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    4.1407   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154    2.2613   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.7274   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.6486   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -3.5167   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -3.3758    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -1.2966    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.5547    2.0367 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  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  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9  4  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

4825
  Mrv0541 02231217562D          

 25 27  0  0  1  0            999 V2000
    3.0791    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256763

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3

> <INCHI_KEY>
IFFPICMESYHZPQ-UHFFFAOYSA-N

> <FORMULA>
C24H27N

> <MOLECULAR_WEIGHT>
329.4779

> <EXACT_MASS>
329.214349869

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.764886264546746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,3-diphenylpropyl)(1-phenylpropan-2-yl)amine

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.115356931666668

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.48113787755236

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
107.09200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prenylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257067
     RDKit          3D
R-(-)-Prenylamine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.7718   -1.7696    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -0.5540   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.4312    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -0.0676    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.6363    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -1.1300    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844   -1.0214    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -0.4575    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    0.0250   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    0.1508   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -0.5738   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.3782   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.7887   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    1.7038   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    2.7917   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.6627   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.4642   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    2.4049   -2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    1.5452   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.3893    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.5386   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -2.5954    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.5479    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4026    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.3670    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.5922    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -2.2176    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.5980    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.8973   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.7375    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    1.3736   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -0.7411    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   -1.5800    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621   -1.4153    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -0.4150   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.4653   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    1.0808   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.4704   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -0.7303   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -0.1736   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    1.2166   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.3321    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    2.9595    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    4.5234    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    4.1407   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154    2.2613   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.7274   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.6486   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -3.5167   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -3.3758    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -1.2966    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.5547    2.0367 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  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  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9  4  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4825                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       5.748   0.385   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.415  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.748   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.748  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748  -5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.748  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081  -5.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080   5.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748   5.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.416  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.748  -6.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.081  -6.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.416  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415  -7.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   6.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.748   6.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   7.315   0.000  0.00  0.00           C+0
CONECT    1    4    5                                                       
CONECT    2    3    6    7                                                  
CONECT    3    2    4                                                       
CONECT    4    1    3                                                       
CONECT    5    1    8    9                                                  
CONECT    6    2   11   13                                                  
CONECT    7    2   12   14                                                  
CONECT    8    5   10                                                       
CONECT    9    5                                                            
CONECT   10    8   15   16                                                  
CONECT   11    6   17                                                       
CONECT   12    7   18                                                       
CONECT   13    6   19                                                       
CONECT   14    7   20                                                       
CONECT   15   10   23                                                       
CONECT   16   10   24                                                       
CONECT   17   11   21                                                       
CONECT   18   12   22                                                       
CONECT   19   13   21                                                       
CONECT   20   14   22                                                       
CONECT   21   17   19                                                       
CONECT   22   18   20                                                       
CONECT   23   15   25                                                       
CONECT   24   16   25                                                       
CONECT   25   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0257067
HETATM    1  C1  UNL     1      -1.772  -1.770   0.665  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.050  -0.554  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.970   0.431   0.523  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.300  -0.068   0.851  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.534  -0.636   2.076  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.782  -1.130   2.444  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.784  -1.021   1.511  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.562  -0.458   0.290  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.322   0.025  -0.055  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.889   0.151  -0.592  1.00  0.00           N  
HETATM   11  C10 UNL     1      -0.034  -0.574  -1.478  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.124   0.378  -1.818  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.879   0.789  -0.601  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.967   1.704  -0.994  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.287   2.792  -0.194  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.299   3.663  -0.530  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.030   3.464  -1.697  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.739   2.405  -2.501  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.707   1.545  -2.126  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.413  -0.389   0.157  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.811  -1.539  -0.488  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.295  -2.595   0.249  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.398  -2.548   1.625  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.003  -1.403   2.282  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.527  -0.367   1.537  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.809  -1.592   1.777  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.758  -2.218   0.440  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.494  -2.598   0.477  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.593  -0.897  -1.071  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.474   0.738   1.492  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.062   1.374  -0.042  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.768  -0.741   2.846  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.951  -1.580   3.422  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.762  -1.415   1.817  1.00  0.00           H  
HETATM   35  H10 UNL     1      -7.414  -0.415  -0.382  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.202   0.465  -1.044  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.119   1.081  -0.948  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.415  -1.470  -1.061  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.576  -0.730  -2.433  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.773  -0.174  -2.522  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.687   1.217  -2.364  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.254   1.332   0.142  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.736   2.960   0.705  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.549   4.523   0.106  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.826   4.141  -1.971  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.315   2.261  -3.406  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.525   0.727  -2.796  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.761  -1.649  -1.543  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.614  -3.517  -0.250  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.779  -3.376   2.215  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.057  -1.297   3.361  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.207   0.555   2.037  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   10   29
CONECT    3    4   30   31
CONECT    4    5    5    9
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   36
CONECT   10   11   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   20   42
CONECT   14   15   15   19
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   47
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   52
END

HMDB0257067
     RDKit          3D
R-(-)-Prenylamine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.7718   -1.7696    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -0.5540   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.4312    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -0.0676    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.6363    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -1.1300    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844   -1.0214    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -0.4575    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    0.0250   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    0.1508   -0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -0.5738   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.3782   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.7887   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    1.7038   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    2.7917   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.6627   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.4642   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    2.4049   -2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    1.5452   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.3893    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.5386   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -2.5954    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.5479    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4026    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.3670    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.5922    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -2.2176    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.5980    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.8973   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.7375    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    1.3736   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -0.7411    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   -1.5800    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7621   -1.4153    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141   -0.4150   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.4653   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    1.0808   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.4704   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -0.7303   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -0.1736   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    1.2166   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    1.3321    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    2.9595    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    4.5234    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    4.1407   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154    2.2613   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.7274   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.6486   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -3.5167   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -3.3758    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -1.2966    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.5547    2.0367 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  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  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9  4  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prenylamine lactate	ChEMBL
b-436Prenylamine	ChEMBL
Prenylamine lactic acid	Generator
Difril	MeSH
Corontin	MeSH
Segontin	MeSH

Chemical Formula

C₂₄H₂₇N

Average Molecular Weight

329.4779

Monoisotopic Molecular Weight

329.214349869

IUPAC Name

(3,3-diphenylpropyl)(1-phenylpropan-2-yl)amine

Traditional Name

prenylamine

CAS Registry Number

Not Available

SMILES

CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3

InChI Key

IFFPICMESYHZPQ-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
Amphetamine or derivatives
Phenylpropane
Aralkylamine
Secondary amine
Secondary aliphatic 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

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.89	ALOGPS
logP	6.12	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.09 m³·mol⁻¹	ChemAxon
Polarizability	39.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.205	30932474
DeepCCS	[M-H]-	176.847	30932474
DeepCCS	[M-2H]-	210.819	30932474
DeepCCS	[M+Na]+	186.171	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prenylamine,1TMS,isomer #1	CC(CC1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2649.2	Semi standard non polar	33892256
Prenylamine,1TMS,isomer #1	CC(CC1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2784.8	Standard non polar	33892256
Prenylamine,1TMS,isomer #1	CC(CC1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3468.9	Standard polar	33892256
Prenylamine,1TBDMS,isomer #1	CC(CC1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2917.1	Semi standard non polar	33892256
Prenylamine,1TBDMS,isomer #1	CC(CC1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3003.1	Standard non polar	33892256
Prenylamine,1TBDMS,isomer #1	CC(CC1=CC=CC=C1)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3501.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prenylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-02tl-3931000000-2a20eb748846f1dd4d8f	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prenylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prenylamine 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 - Prenylamine 10V, Positive-QTOF	splash10-001i-0319000000-8ce983d8c83212cceec3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenylamine 20V, Positive-QTOF	splash10-00l2-0912000000-3b629a4dd7299039fd9a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenylamine 40V, Positive-QTOF	splash10-014i-3900000000-1f7444cc424e2e1ead04	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenylamine 10V, Negative-QTOF	splash10-004i-0009000000-6098023839d1f592c9af	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenylamine 20V, Negative-QTOF	splash10-004i-0229000000-4da35e460c1e2a1f3022	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenylamine 40V, Negative-QTOF	splash10-040u-4950000000-93ef6948e23ce7bfafbc	2017-07-26	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

DB04825

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Prenylamine

METLIN ID

Not Available

PubChem Compound

Not Available

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 Prenylamine (HMDB0256763)

MOL for HMDB0256763 (Prenylamine)

3D MOL for HMDB0256763 (Prenylamine)

3D SDF for HMDB0256763 (Prenylamine)

3D-SDF for HMDB0256763 (Prenylamine)

PDB for HMDB0256763 (Prenylamine)

3D PDB for HMDB0256763 (Prenylamine)

SMILES for HMDB0256763 (Prenylamine)

INCHI for HMDB0256763 (Prenylamine)

Structure for HMDB0256763 (Prenylamine)

3D Structure for HMDB0256763 (Prenylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra