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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:41:34 UTC

Update Date

2021-09-26 23:10:58 UTC

HMDB ID

HMDB0255826

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nylidrin

Description

Nylidrin belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a small amount of articles have been published on Nylidrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nylidrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nylidrin 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

HMDB0255826
     RDKit          3D
Nylidrin
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.4543   -0.9582    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.0242    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.2467    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.6786   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    0.3469   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -0.6025   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   -0.9348   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -0.2795   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    0.6743    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.9909    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.2073   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.0015    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    1.4471    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -0.3043   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -1.6277   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1629   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.1114   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.9644    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    0.1557   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    0.3239    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    1.1020   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    0.9506   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.9757    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.9679    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -0.6562    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    1.0686    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.1195    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.2956    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.7338   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.4629   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -1.1198   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -1.6784   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -0.5415   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    1.1675    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.7441    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.1935   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -0.6698    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.7821    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    2.0920   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    1.5117    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    0.3602   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.8729   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -1.9800    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847   -1.6792    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    0.8122    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    1.9959   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.7231   -1.8143 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10  5  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END


  Mrv1572004221603212D          

 22 23  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255826

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

> <INCHI_KEY>
PTGXAUBQBSGPKF-UHFFFAOYSA-N

> <FORMULA>
C19H25NO2

> <MOLECULAR_WEIGHT>
299.414

> <EXACT_MASS>
299.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55918916248268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.0538085931686596

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030323457267063

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.249612217400001

> <JCHEM_PKA_STRONGEST_BASIC>
10.107747446375129

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
90.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nylidrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255826
     RDKit          3D
Nylidrin
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.4543   -0.9582    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.0242    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.2467    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.6786   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    0.3469   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -0.6025   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   -0.9348   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -0.2795   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    0.6743    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.9909    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.2073   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.0015    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    1.4471    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -0.3043   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -1.6277   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1629   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.1114   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.9644    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    0.1557   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    0.3239    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    1.1020   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    0.9506   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.9757    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.9679    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -0.6562    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    1.0686    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.1195    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.2956    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.7338   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.4629   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -1.1198   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -1.6784   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -0.5415   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    1.1675    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.7441    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.1935   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -0.6698    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.7821    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    2.0920   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    1.5117    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    0.3602   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.8729   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -1.9800    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847   -1.6792    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    0.8122    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    1.9959   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.7231   -1.8143 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10  5  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8    9   14                                                       
CONECT    9    8   16                                                       
CONECT   10   12   17                                                       
CONECT   11   13   17                                                       
CONECT   12   10   18                                                       
CONECT   13   11   18                                                       
CONECT   14    1    8   20                                                  
CONECT   15    2   19   20                                                  
CONECT   16    6    7    9                                                  
CONECT   17   10   11   19                                                  
CONECT   18   12   13   21                                                  
CONECT   19   15   17   22                                                  
CONECT   20   14   15                                                       
CONECT   21   18                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0255826
HETATM    1  C1  UNL     1       0.454  -0.958   2.216  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.847   0.024   1.123  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.299  -0.247   0.818  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.840   0.679  -0.272  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.270   0.347  -0.498  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.614  -0.602  -1.435  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.955  -0.935  -1.668  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.920  -0.279  -0.927  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.561   0.674   0.013  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.223   0.991   0.230  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.070  -0.207  -0.082  1.00  0.00           N  
HETATM   12  C11 UNL     1      -1.330   0.001   0.123  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.629   1.447   0.497  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.111  -0.304  -1.137  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.927  -1.628  -1.545  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.572  -0.163  -0.778  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.212  -1.111  -0.029  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.542  -0.964   0.294  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.250   0.156  -0.141  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.581   0.324   0.170  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.600   1.102  -0.893  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.249   0.951  -1.219  1.00  0.00           C  
HETATM   23  H1  UNL     1       1.293  -0.976   2.942  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.413  -1.968   1.768  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.458  -0.656   2.747  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.787   1.069   1.485  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.952  -0.120   1.702  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.428  -1.296   0.443  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.666   1.734  -0.046  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.292   0.463  -1.228  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.869  -1.120  -2.021  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.215  -1.678  -2.405  1.00  0.00           H  
HETATM   33  H11 UNL     1       7.947  -0.541  -1.111  1.00  0.00           H  
HETATM   34  H12 UNL     1       7.324   1.168   0.575  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.974   1.744   0.975  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.223  -1.193  -0.369  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.740  -0.670   0.918  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.115   1.782   1.396  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.317   2.092  -0.351  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.720   1.512   0.645  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.842   0.360  -1.973  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.747  -1.873  -2.070  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.645  -1.980   0.304  1.00  0.00           H  
HETATM   44  H22 UNL     1      -6.085  -1.679   0.880  1.00  0.00           H  
HETATM   45  H23 UNL     1      -7.896   0.812   1.017  1.00  0.00           H  
HETATM   46  H24 UNL     1      -6.095   1.996  -1.263  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.776   1.723  -1.814  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   11   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    6   10
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   14   37
CONECT   13   38   39   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   17   22
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20   21
CONECT   20   45
CONECT   21   22   22   46
CONECT   22   47
END

HMDB0255826
     RDKit          3D
Nylidrin
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.4543   -0.9582    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.0242    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.2467    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.6786   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    0.3469   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -0.6025   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   -0.9348   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -0.2795   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    0.6743    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.9909    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.2073   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.0015    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    1.4471    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -0.3043   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -1.6277   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1629   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.1114   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.9644    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    0.1557   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    0.3239    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    1.1020   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    0.9506   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.9757    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.9679    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -0.6562    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    1.0686    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.1195    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.2956    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.7338   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.4629   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -1.1198   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -1.6784   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -0.5415   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    1.1675    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.7441    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.1935   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399   -0.6698    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.7821    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    2.0920   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    1.5117    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    0.3602   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.8729   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -1.9800    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847   -1.6792    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955    0.8122    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    1.9959   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.7231   -1.8143 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10  5  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Buphenine	ChEMBL, MeSH
Dilatol	MeSH
Aventis brand OF buphenine hydrochloride	MeSH
Nylidrin hydrochloride	MeSH
Nylidrin	MeSH
Hydrochloride, nylidrin	MeSH
Buphenin	MeSH
Arlidin	MeSH
Bufenine	MeSH
Fardi brand OF buphenine hydrochloride	MeSH

Chemical Formula

C₁₉H₂₅NO₂

Average Molecular Weight

299.414

Monoisotopic Molecular Weight

299.188529049

IUPAC Name

4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol

Traditional Name

nylidrin

CAS Registry Number

Not Available

SMILES

CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

InChI Key

PTGXAUBQBSGPKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Alcohol
Aromatic alcohol
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	2.73	ALOGPS
logP	3.05	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	10.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.06 m³·mol⁻¹	ChemAxon
Polarizability	34.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.995	30932474
DeepCCS	[M-H]-	172.637	30932474
DeepCCS	[M-2H]-	205.523	30932474
DeepCCS	[M+Na]+	181.088	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	175.1	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.5	32859911
AllCCS	[M-H]-	177.7	32859911
AllCCS	[M+Na-2H]-	178.0	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nylidrin	CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1	3719.5	Standard polar	33892256
Nylidrin	CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1	2387.3	Standard non polar	33892256
Nylidrin	CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1	2534.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nylidrin,3TMS,isomer #1	CC(CCC1=CC=CC=C1)N(C(C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2611.9	Semi standard non polar	33892256
Nylidrin,3TMS,isomer #1	CC(CCC1=CC=CC=C1)N(C(C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2456.2	Standard non polar	33892256
Nylidrin,3TMS,isomer #1	CC(CCC1=CC=CC=C1)N(C(C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2800.1	Standard polar	33892256
Nylidrin,3TBDMS,isomer #1	CC(CCC1=CC=CC=C1)N(C(C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3271.9	Semi standard non polar	33892256
Nylidrin,3TBDMS,isomer #1	CC(CCC1=CC=CC=C1)N(C(C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3023.7	Standard non polar	33892256
Nylidrin,3TBDMS,isomer #1	CC(CCC1=CC=CC=C1)N(C(C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3056.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-4910000000-4cd17eb531edd28cb3a9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nylidrin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 20V, Positive-QTOF	splash10-0f89-0293000000-f142968bcdf49a548f10	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 70V, Positive-QTOF	splash10-052f-9700000000-3155725d252c08ccd22a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 45V, Positive-QTOF	splash10-0f6x-5900000000-86247a84b7fcad693d76	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 10V, Positive-QTOF	splash10-0ue9-0198000000-74731dd8c6a5f171ed99	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 20V, Positive-QTOF	splash10-0f89-0293000000-732af6e5e27da809b20b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 75V, Positive-QTOF	splash10-0006-9600000000-0f08ddfe4734856c0f4a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 70V, Positive-QTOF	splash10-052f-9700000000-4d428ff1df8ad94d734a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 10V, Positive-QTOF	splash10-0ue9-0198000000-327cbeec5329b00dd210	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 25V, Positive-QTOF	splash10-0f89-1691000000-fea819b3c7163f6c31f4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 60V, Positive-QTOF	splash10-0006-8900000000-cff51059692e6d8c95fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 5V, Positive-QTOF	splash10-0ue9-3968000000-14c1c23d6065d6e47e9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 15V, Positive-QTOF	splash10-001i-1490000000-87a22c3bf1702bac4f42	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 65V, Positive-QTOF	splash10-052f-9800000000-42416a0d8a9cb41507a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 15V, Positive-QTOF	splash10-0ue9-0198000000-ced3d3b14df05194c9fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 40V, Positive-QTOF	splash10-0f7o-4900000000-fc055100bf15ee14417c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 45V, Positive-QTOF	splash10-0f6x-5900000000-6d284bb7376a0c8010ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 40V, Positive-QTOF	splash10-0udl-4900000000-a3b614a66617f1e61a28	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 15V, Positive-QTOF	splash10-0ue9-0198000000-9de405340b3d0a2309a6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nylidrin 80V, Positive-QTOF	splash10-0006-9400000000-4f727777987f254c8636	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nylidrin 10V, Positive-QTOF	splash10-0f89-0396000000-3b710de6ac4d07a8176a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nylidrin 20V, Positive-QTOF	splash10-001i-2951000000-785765dae76d274a3d06	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nylidrin 40V, Positive-QTOF	splash10-0006-9500000000-4896467b5d1e29279075	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nylidrin 10V, Negative-QTOF	splash10-0002-0190000000-64e391cf00c522402936	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nylidrin 20V, Negative-QTOF	splash10-000t-0690000000-7e41cea3e0e9ae697ff3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nylidrin 40V, Negative-QTOF	splash10-006x-4900000000-b74f7591389f48287c86	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06152

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Buphenine

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 Nylidrin (HMDB0255826)

MOL for HMDB0255826 (Nylidrin)

3D MOL for HMDB0255826 (Nylidrin)

3D SDF for HMDB0255826 (Nylidrin)

3D-SDF for HMDB0255826 (Nylidrin)

PDB for HMDB0255826 (Nylidrin)

3D PDB for HMDB0255826 (Nylidrin)

SMILES for HMDB0255826 (Nylidrin)

INCHI for HMDB0255826 (Nylidrin)

Structure for HMDB0255826 (Nylidrin)

3D Structure for HMDB0255826 (Nylidrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra