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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:56:11 UTC

Update Date

2021-09-26 23:00:18 UTC

HMDB ID

HMDB0249425

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Budipine

Description

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

HMDB0249425
     RDKit          3D
Budipine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.2003   -1.3999   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.1595   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.8169    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.5089   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.5029    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.5522    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.2955    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    0.0843    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.2101    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -2.2464    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -3.3999    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -3.5302   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -2.4859   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.3569   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    1.1853    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    2.4752   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    3.5429   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    3.3060   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    2.0276    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    0.9800    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.1580   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.7612   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -2.0805   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.9009    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -1.0874    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.3622    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    1.8049    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.9711    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.1607   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    1.2236   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.1872   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.4765    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.7238    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.2660    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.4341    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.1532    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -4.2129    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -4.4188   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -2.5826   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.5634   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    2.7060   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    4.5462   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    4.1536   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    1.8791    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -0.0327    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.1923   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -0.2318   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -1.8021   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -0.6582   -1.9445 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  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  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
 22  5  1  0
 14  9  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
M  END


  Mrv1652306231722432D          

 22 24  0  0  0  0            999 V2000
    1.1018   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.3837    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  8 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
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249425

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3

> <INCHI_KEY>
QIHLUZAFSSMXHQ-UHFFFAOYSA-N

> <FORMULA>
C21H27N

> <MOLECULAR_WEIGHT>
293.454

> <EXACT_MASS>
293.214349873

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53496202389351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-4,4-diphenylpiperidine

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.949169406666667

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.985156670260551

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
105.64380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
budipine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249425
     RDKit          3D
Budipine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.2003   -1.3999   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.1595   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.8169    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.5089   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.5029    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.5522    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.2955    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    0.0843    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.2101    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -2.2464    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -3.3999    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -3.5302   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -2.4859   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.3569   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    1.1853    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    2.4752   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    3.5429   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    3.3060   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    2.0276    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    0.9800    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.1580   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.7612   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -2.0805   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.9009    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -1.0874    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.3622    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    1.8049    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.9711    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.1607   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    1.2236   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.1872   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.4765    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.7238    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.2660    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.4341    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.1532    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -4.2129    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -4.4188   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -2.5826   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.5634   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    2.7060   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    4.5462   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    4.1536   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    1.8791    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -0.0327    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.1923   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -0.2318   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -1.8021   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -0.6582   -1.9445 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  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  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
 22  5  1  0
 14  9  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       2.057  -8.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.057  -6.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.597  -6.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.517  -6.750   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.057  -5.210   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.723  -4.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.723  -2.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.057  -2.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.390  -2.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.949  -1.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.531  -1.484   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.639  -0.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.267   1.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.214   1.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.321   0.434   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.780  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.964   0.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.687   1.896   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.226   1.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.042   0.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.319  -0.716   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   17                                             
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    8   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0249425
HETATM    1  C1  UNL     1       4.200  -1.400  -0.070  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.334  -0.160  -0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.903   0.817   0.858  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.489   0.509  -1.526  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.968  -0.503   0.109  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.415   0.552   0.914  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.038   0.295   1.315  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.930   0.084   0.161  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.623  -1.210   0.074  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.496  -2.246   0.944  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.224  -3.400   0.765  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.103  -3.530  -0.305  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.250  -2.486  -1.210  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.498  -1.357  -0.986  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.935   1.185   0.130  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.487   2.475  -0.078  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.331   3.543  -0.155  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.685   3.306  -0.017  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.171   2.028   0.194  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.280   0.980   0.264  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.057   0.158  -1.099  1.00  0.00           C  
HETATM   22  C21 UNL     1       1.133  -0.761  -1.003  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.055  -2.081  -0.958  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.950  -1.901   0.888  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.270  -1.087   0.023  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.964   0.362   1.857  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.443   1.805   0.808  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.977   0.971   0.540  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.612   1.161  -1.739  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.359   1.224  -1.484  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.725  -0.187  -2.348  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.519   1.476   0.314  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.983   0.724   1.866  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.320   1.266   1.844  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.028  -0.434   2.121  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.800  -2.153   1.791  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.098  -4.213   1.471  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.679  -4.419  -0.455  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.934  -2.583  -2.062  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.647  -0.563  -1.728  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.413   2.706  -0.179  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.964   4.546  -0.334  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.344   4.154  -0.090  1.00  0.00           H  
HETATM   44  H22 UNL     1      -5.250   1.879   0.299  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.694  -0.033   0.457  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.192   1.192  -1.342  1.00  0.00           H  
HETATM   47  H25 UNL     1      -0.676  -0.232  -1.932  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.751  -1.802  -1.010  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.713  -0.658  -1.944  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    5
CONECT    3   26   27   28
CONECT    4   29   30   31
CONECT    5    6   22
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   15   21
CONECT    9   10   10   14
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   40
CONECT   15   16   16   20
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   45
CONECT   21   22   46   47
CONECT   22   48   49
END

HMDB0249425
     RDKit          3D
Budipine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.2003   -1.3999   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.1595   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.8169    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.5089   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.5029    0.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.5522    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.2955    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    0.0843    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.2101    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -2.2464    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -3.3999    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -3.5302   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -2.4859   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.3569   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    1.1853    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    2.4752   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    3.5429   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    3.3060   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    2.0276    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    0.9800    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.1580   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.7612   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -2.0805   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.9009    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -1.0874    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.3622    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    1.8049    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.9711    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.1607   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    1.2236   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.1872   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.4765    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.7238    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.2660    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.4341    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.1532    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -4.2129    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -4.4188   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -2.5826   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.5634   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    2.7060   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    4.5462   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    4.1536   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    1.8791    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -0.0327    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.1923   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -0.2318   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -1.8021   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -0.6582   -1.9445 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  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  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
 22  5  1  0
 14  9  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4-Diphenyl-1-tert-butylpiperidine hydrochloride	HMDB
Parkinsan	HMDB
Budipine hydrochloride	HMDB

Chemical Formula

C₂₁H₂₇N

Average Molecular Weight

293.454

Monoisotopic Molecular Weight

293.214349873

IUPAC Name

1-tert-butyl-4,4-diphenylpiperidine

Traditional Name

budipine

CAS Registry Number

Not Available

SMILES

CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3

InChI Key

QIHLUZAFSSMXHQ-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
Phenylpiperidine
Aralkylamine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249425)

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	5.34	ALOGPS
logP	4.95	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	9.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.64 m³·mol⁻¹	ChemAxon
Polarizability	35.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	172.676	30932474
DeepCCS	[M-H]-	170.318	30932474
DeepCCS	[M-2H]-	203.606	30932474
DeepCCS	[M+Na]+	178.832	30932474
AllCCS	[M+H]+	170.3	32859911
AllCCS	[M+H-H2O]+	166.8	32859911
AllCCS	[M+NH4]+	173.5	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.4995 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2273.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	347.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	637.9 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	553.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1339.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	522.1 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	1531.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	217.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Budipine	CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1	3175.8	Standard polar	33892256
Budipine	CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1	2170.2	Standard non polar	33892256
Budipine	CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1	2255.5	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 - Budipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-5590000000-0ea763baef329cb3dc24	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Budipine 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 - Budipine 10V, Positive-QTOF	splash10-0006-0090000000-ef76557e2ab811bf5a06	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 20V, Positive-QTOF	splash10-0006-0190000000-9d5d5e93dbd5c2ca04b7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 40V, Positive-QTOF	splash10-05n0-2690000000-cf00483b084a6ab2ad08	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 10V, Negative-QTOF	splash10-0006-0090000000-49d2d5518c0fc772ac0c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 20V, Negative-QTOF	splash10-0006-1090000000-787e99f4cac2f1beabef	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 40V, Negative-QTOF	splash10-004i-9670000000-80b616a737edb16c6bdb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 10V, Positive-QTOF	splash10-0006-0090000000-300c5df71b28c75866da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 20V, Positive-QTOF	splash10-000x-0690000000-4d07e30a213e4de75ef6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 40V, Positive-QTOF	splash10-05ru-1910000000-9183e341740a4e55170a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 10V, Negative-QTOF	splash10-0006-0090000000-25264659bc9fd0f2879e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 20V, Negative-QTOF	splash10-0006-0090000000-dcf3bd142ed5bc9964f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budipine 40V, Negative-QTOF	splash10-06vi-3980000000-3a32899c24d4dd2c5cfd	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

DB13502

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62021

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Budipine

METLIN ID

Not Available

PubChem Compound

68778

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 Budipine (HMDB0249425)

MOL for HMDB0249425 (Budipine)

3D MOL for HMDB0249425 (Budipine)

3D SDF for HMDB0249425 (Budipine)

3D-SDF for HMDB0249425 (Budipine)

PDB for HMDB0249425 (Budipine)

3D PDB for HMDB0249425 (Budipine)

SMILES for HMDB0249425 (Budipine)

INCHI for HMDB0249425 (Budipine)

Structure for HMDB0249425 (Budipine)

3D Structure for HMDB0249425 (Budipine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra