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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:37 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039754

Secondary Accession Numbers

HMDB39754

Metabolite Identification

Common Name

Phygrine

Description

Phygrine belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Based on a literature review very few articles have been published on Phygrine.

Structure

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

HMDB0039754
     RDKit          3D
Phygrine
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.4259   -2.8733    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -1.6261    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.5785    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.4498   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    0.6766    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    1.9087   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    2.6698   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    1.6566   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    1.8777   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.9301   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.1688   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.2730    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.1536    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.0413    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -2.2006    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -1.7245   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -0.3024   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    0.2761   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.4035   -0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -0.1620   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -3.7804    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.9466    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -2.9663   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.0997    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -0.6824   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    0.9155    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    2.4740   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.7191   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    3.5499   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    3.0186   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.8195    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    1.9840   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    2.8959   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.6891    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    2.1201    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.5209    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.9786    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -1.1377    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -2.4216    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -3.1035    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -2.0628   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -2.2491   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -0.0588    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3866   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034   -0.1683   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.2998   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -1.2197   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.3837   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19  5  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END


  Mrv0541 05061311232D          

 20 21  0  0  0  0            999 V2000
    8.9560    6.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176    6.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    6.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6506    5.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    6.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    5.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    7.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    3.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039754

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCCC1CC(=O)CC1CCC(CC(C)=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O2/c1-12(19)9-14-6-7-15(18(14)3)11-16(20)10-13-5-4-8-17(13)2/h13-15H,4-11H2,1-3H3

> <INCHI_KEY>
UBFAEXSSMSJTQV-UHFFFAOYSA-N

> <FORMULA>
C16H28N2O2

> <MOLECULAR_WEIGHT>
280.4057

> <EXACT_MASS>
280.21507815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.90202519001811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-methyl-5-(2-oxopropyl)pyrrolidin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-2-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.3988199683333327

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.610433124650104

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.58384465423778

> <JCHEM_PKA_STRONGEST_BASIC>
8.651389473348983

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
80.87929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-methyl-5-(2-oxopropyl)pyrrolidin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039754
     RDKit          3D
Phygrine
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.4259   -2.8733    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -1.6261    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.5785    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.4498   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    0.6766    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    1.9087   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    2.6698   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    1.6566   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    1.8777   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.9301   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.1688   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.2730    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.1536    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.0413    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -2.2006    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -1.7245   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -0.3024   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    0.2761   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.4035   -0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -0.1620   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -3.7804    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.9466    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -2.9663   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.0997    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -0.6824   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    0.9155    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    2.4740   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.7191   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    3.5499   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    3.0186   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.8195    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    1.9840   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    2.8959   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.6891    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    2.1201    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.5209    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.9786    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -1.1377    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -2.4216    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -3.1035    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -2.0628   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -2.2491   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -0.0588    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3866   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034   -0.1683   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.2998   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -1.2197   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.3837   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19  5  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.718  11.944   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.934   5.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.039   8.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.415   3.512   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.891   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.980  12.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.473  12.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   3.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.281  10.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.645   7.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   9.732   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.186  12.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.645   5.882   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.750  11.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.312  10.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978   8.192   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.399   4.977   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      11.719   9.875   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      14.560  13.512   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.312   7.422   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    5    8                                                       
CONECT    5    4   13                                                       
CONECT    6    7   14                                                       
CONECT    7    6   15                                                       
CONECT    8    4   17                                                       
CONECT    9   12   14                                                       
CONECT   10   13   16                                                       
CONECT   11   15   16                                                       
CONECT   12    1    9   19                                                  
CONECT   13    5   10   17                                                  
CONECT   14    6    9   18                                                  
CONECT   15    7   11   18                                                  
CONECT   16   10   11   20                                                  
CONECT   17    2    8   13                                                  
CONECT   18    3   14   15                                                  
CONECT   19   12                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0039754
HETATM    1  C1  UNL     1       4.426  -2.873   0.685  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.636  -1.626   0.683  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.616  -1.579   1.338  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.054  -0.450  -0.090  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.094   0.677   0.070  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.455   1.909  -0.689  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.121   2.670  -0.682  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.116   1.657  -0.159  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.194   1.878  -0.815  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.248   0.930  -0.369  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.252  -0.169  -0.884  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.263   1.273   0.650  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.199   0.154   1.000  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.493  -1.041   1.570  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.334  -2.201   1.121  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.966  -1.724  -0.142  1.00  0.00           C  
HETATM   17  N1  UNL     1      -3.877  -0.302  -0.202  1.00  0.00           N  
HETATM   18  C15 UNL     1      -5.194   0.276  -0.296  1.00  0.00           C  
HETATM   19  N2  UNL     1       1.755   0.403  -0.373  1.00  0.00           N  
HETATM   20  C16 UNL     1       1.642  -0.162  -1.674  1.00  0.00           C  
HETATM   21  H1  UNL     1       3.756  -3.780   0.646  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.112  -2.947   1.564  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.093  -2.966  -0.214  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.025  -0.100   0.376  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.329  -0.682  -1.137  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.044   0.915   1.154  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.211   2.474  -0.096  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.814   1.719  -1.708  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.200   3.550  -0.014  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.881   3.019  -1.700  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.036   1.819   0.937  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.140   1.984  -1.913  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.546   2.896  -0.463  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.789   1.689   1.570  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.915   2.120   0.281  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.973   0.521   1.716  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.461  -0.979   2.689  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.473  -1.138   1.165  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.123  -2.422   1.894  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.708  -3.104   0.934  1.00  0.00           H  
HETATM   41  H21 UNL     1      -5.045  -2.063  -0.160  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.504  -2.249  -1.013  1.00  0.00           H  
HETATM   43  H23 UNL     1      -5.763  -0.059   0.616  1.00  0.00           H  
HETATM   44  H24 UNL     1      -5.168   1.387  -0.342  1.00  0.00           H  
HETATM   45  H25 UNL     1      -5.703  -0.168  -1.175  1.00  0.00           H  
HETATM   46  H26 UNL     1       2.634  -0.300  -2.199  1.00  0.00           H  
HETATM   47  H27 UNL     1       1.264  -1.220  -1.551  1.00  0.00           H  
HETATM   48  H28 UNL     1       1.019   0.384  -2.389  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5   24   25
CONECT    5    6   19   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   19   31
CONECT    9   10   32   33
CONECT   10   11   11   12
CONECT   12   13   34   35
CONECT   13   14   17   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18
CONECT   18   43   44   45
CONECT   19   20
CONECT   20   46   47   48
END

HMDB0039754
     RDKit          3D
Phygrine
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.4259   -2.8733    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -1.6261    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.5785    1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.4498   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    0.6766    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    1.9087   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    2.6698   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    1.6566   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    1.8777   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.9301   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.1688   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.2730    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.1536    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.0413    1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -2.2006    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -1.7245   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -0.3024   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    0.2761   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.4035   -0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -0.1620   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -3.7804    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.9466    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -2.9663   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.0997    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -0.6824   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    0.9155    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    2.4740   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.7191   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    3.5499   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    3.0186   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.8195    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    1.9840   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    2.8959   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.6891    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    2.1201    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.5209    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.9786    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -1.1377    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -2.4216    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -3.1035    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -2.0628   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -2.2491   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -0.0588    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3866   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034   -0.1683   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.2998   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -1.2197   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.3837   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19  5  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈N₂O₂

Average Molecular Weight

280.4057

Monoisotopic Molecular Weight

280.21507815

IUPAC Name

1-[1-methyl-5-(2-oxopropyl)pyrrolidin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-2-one

Traditional Name

1-[1-methyl-5-(2-oxopropyl)pyrrolidin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-2-one

CAS Registry Number

148139-97-3

SMILES

CN1CCCC1CC(=O)CC1CCC(CC(C)=O)N1C

InChI Identifier

InChI=1S/C16H28N2O2/c1-12(19)9-14-6-7-15(18(14)3)11-16(20)10-13-5-4-8-17(13)2/h13-15H,4-11H2,1-3H3

InChI Key

UBFAEXSSMSJTQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Beta-aminoketone
N-alkylpyrrolidine
Pyrrolidine
Ketone
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039754)
Cytoplasm (HMDB: HMDB0039754)

Source

Exogenous

Food

Food (HMDB: HMDB0039754)

Not Available

Nutrient (HMDB: HMDB0039754)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.52 g/L	ALOGPS
logP	1.55	ALOGPS
logP	1.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	17.58	ChemAxon
pKa (Strongest Basic)	8.65	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.88 m³·mol⁻¹	ChemAxon
Polarizability	32.9 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
DarkChem	[M+H]+	167.971	31661259
DarkChem	[M-H]-	164.319	31661259
DeepCCS	[M+H]+	165.238	30932474
DeepCCS	[M-H]-	162.88	30932474
DeepCCS	[M-2H]-	197.336	30932474
DeepCCS	[M+Na]+	173.613	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	169.4	32859911
AllCCS	[M+NH4]+	176.2	32859911
AllCCS	[M+Na]+	177.1	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phygrine	CN1CCCC1CC(=O)CC1CCC(CC(C)=O)N1C	2701.6	Standard polar	33892256
Phygrine	CN1CCCC1CC(=O)CC1CCC(CC(C)=O)N1C	2051.6	Standard non polar	33892256
Phygrine	CN1CCCC1CC(=O)CC1CCC(CC(C)=O)N1C	2078.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phygrine,1TMS,isomer #1	CC(=O)CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C)N1C	2238.5	Semi standard non polar	33892256
Phygrine,1TMS,isomer #1	CC(=O)CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C)N1C	2218.4	Standard non polar	33892256
Phygrine,1TMS,isomer #2	CC(=O)CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C)N1C	2251.7	Semi standard non polar	33892256
Phygrine,1TMS,isomer #2	CC(=O)CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C)N1C	2213.3	Standard non polar	33892256
Phygrine,1TMS,isomer #3	CC(=CC1CCC(CC(=O)CC2CCCN2C)N1C)O[Si](C)(C)C	2275.8	Semi standard non polar	33892256
Phygrine,1TMS,isomer #3	CC(=CC1CCC(CC(=O)CC2CCCN2C)N1C)O[Si](C)(C)C	2221.4	Standard non polar	33892256
Phygrine,1TMS,isomer #4	C=C(CC1CCC(CC(=O)CC2CCCN2C)N1C)O[Si](C)(C)C	2230.1	Semi standard non polar	33892256
Phygrine,1TMS,isomer #4	C=C(CC1CCC(CC(=O)CC2CCCN2C)N1C)O[Si](C)(C)C	2213.0	Standard non polar	33892256
Phygrine,2TMS,isomer #1	CC(=CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C)N1C)O[Si](C)(C)C	2335.8	Semi standard non polar	33892256
Phygrine,2TMS,isomer #1	CC(=CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C)N1C)O[Si](C)(C)C	2315.9	Standard non polar	33892256
Phygrine,2TMS,isomer #2	C=C(CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C)N1C)O[Si](C)(C)C	2294.1	Semi standard non polar	33892256
Phygrine,2TMS,isomer #2	C=C(CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C)N1C)O[Si](C)(C)C	2314.4	Standard non polar	33892256
Phygrine,2TMS,isomer #3	CC(=CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C)N1C)O[Si](C)(C)C	2343.0	Semi standard non polar	33892256
Phygrine,2TMS,isomer #3	CC(=CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C)N1C)O[Si](C)(C)C	2313.3	Standard non polar	33892256
Phygrine,2TMS,isomer #4	C=C(CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C)N1C)O[Si](C)(C)C	2302.6	Semi standard non polar	33892256
Phygrine,2TMS,isomer #4	C=C(CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C)N1C)O[Si](C)(C)C	2312.4	Standard non polar	33892256
Phygrine,1TBDMS,isomer #1	CC(=O)CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C	2466.7	Semi standard non polar	33892256
Phygrine,1TBDMS,isomer #1	CC(=O)CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C	2415.0	Standard non polar	33892256
Phygrine,1TBDMS,isomer #2	CC(=O)CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C	2473.3	Semi standard non polar	33892256
Phygrine,1TBDMS,isomer #2	CC(=O)CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C	2407.6	Standard non polar	33892256
Phygrine,1TBDMS,isomer #3	CC(=CC1CCC(CC(=O)CC2CCCN2C)N1C)O[Si](C)(C)C(C)(C)C	2500.7	Semi standard non polar	33892256
Phygrine,1TBDMS,isomer #3	CC(=CC1CCC(CC(=O)CC2CCCN2C)N1C)O[Si](C)(C)C(C)(C)C	2432.4	Standard non polar	33892256
Phygrine,1TBDMS,isomer #4	C=C(CC1CCC(CC(=O)CC2CCCN2C)N1C)O[Si](C)(C)C(C)(C)C	2461.4	Semi standard non polar	33892256
Phygrine,1TBDMS,isomer #4	C=C(CC1CCC(CC(=O)CC2CCCN2C)N1C)O[Si](C)(C)C(C)(C)C	2409.9	Standard non polar	33892256
Phygrine,2TBDMS,isomer #1	CC(=CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C)O[Si](C)(C)C(C)(C)C	2773.4	Semi standard non polar	33892256
Phygrine,2TBDMS,isomer #1	CC(=CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C)O[Si](C)(C)C(C)(C)C	2742.9	Standard non polar	33892256
Phygrine,2TBDMS,isomer #2	C=C(CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C)O[Si](C)(C)C(C)(C)C	2739.6	Semi standard non polar	33892256
Phygrine,2TBDMS,isomer #2	C=C(CC1CCC(C=C(CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C)O[Si](C)(C)C(C)(C)C	2711.3	Standard non polar	33892256
Phygrine,2TBDMS,isomer #3	CC(=CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C)O[Si](C)(C)C(C)(C)C	2776.6	Semi standard non polar	33892256
Phygrine,2TBDMS,isomer #3	CC(=CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C)O[Si](C)(C)C(C)(C)C	2735.1	Standard non polar	33892256
Phygrine,2TBDMS,isomer #4	C=C(CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C)O[Si](C)(C)C(C)(C)C	2741.5	Semi standard non polar	33892256
Phygrine,2TBDMS,isomer #4	C=C(CC1CCC(CC(=CC2CCCN2C)O[Si](C)(C)C(C)(C)C)N1C)O[Si](C)(C)C(C)(C)C	2702.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phygrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9840000000-40890fac4184a7f2cffb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phygrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phygrine 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 - Phygrine 10V, Positive-QTOF	splash10-01q9-0090000000-770f12c8a5bd8e5951d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 20V, Positive-QTOF	splash10-001i-9680000000-a3dd65b7938ae542cd3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 40V, Positive-QTOF	splash10-053s-9530000000-7d53135c1fcdca41f1bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 10V, Negative-QTOF	splash10-004i-0090000000-c108e3fc0f4f9190e05e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 20V, Negative-QTOF	splash10-004i-3390000000-d629cc81d5e541d9276f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 40V, Negative-QTOF	splash10-01ox-9760000000-efd299be3aa283de60de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 10V, Positive-QTOF	splash10-01q9-0090000000-ba3654479349399e60e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 20V, Positive-QTOF	splash10-01q9-2390000000-90d64abc4c3ff7f18f95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 40V, Positive-QTOF	splash10-001j-9300000000-9816f75fd55acf31aa42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 10V, Negative-QTOF	splash10-004i-1090000000-dba48a4280fd00e33082	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 20V, Negative-QTOF	splash10-0a6r-9670000000-2f479cc8c12de5077e45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phygrine 40V, Negative-QTOF	splash10-0a4i-9450000000-bec7bdb9eb5bd7926951	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019402

KNApSAcK ID

C00057088

Chemspider ID

8441165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10265686

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Phygrine (HMDB0039754)

MOL for HMDB0039754 (Phygrine)

3D MOL for HMDB0039754 (Phygrine)

3D SDF for HMDB0039754 (Phygrine)

3D-SDF for HMDB0039754 (Phygrine)

PDB for HMDB0039754 (Phygrine)

3D PDB for HMDB0039754 (Phygrine)

SMILES for HMDB0039754 (Phygrine)

INCHI for HMDB0039754 (Phygrine)

Structure for HMDB0039754 (Phygrine)

3D Structure for HMDB0039754 (Phygrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra