Hmdb loader

Showing metabocard for Pimpinellidine (HMDB0301764)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 16:58:40 UTC
Update Date2021-09-22 16:58:40 UTC
HMDB IDHMDB0301764
Secondary Accession NumbersNone
Metabolite Identification
Common NamePimpinellidine
DescriptionPimpinellin belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Based on a literature review a significant number of articles have been published on Pimpinellin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301764 (Pimpinellidine)

Pimpinellin 
  Mrv1572001071617262D          
 
 18 20  0  0  0  0            999 V2000
   16.3231  -10.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0382  -10.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560  -10.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1374  -11.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0520   -9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7466  -10.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6216   -9.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9889  -10.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155  -11.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437   -9.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7706   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5065  -10.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -9.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3506   -8.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4790   -9.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735  -10.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1878   -9.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692   -7.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301764 (Pimpinellidine)

HMDB0301764
     RDKit          3D
Pimpinellidine
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.5093   -1.9214   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -1.1353    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.3958    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    0.9009   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.4623   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    2.1383    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    1.6072   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.8306   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    3.1256   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.0131   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.0291   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -0.2743    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.7824    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -2.0067    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -2.5401    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -2.7573    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.2751    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -0.9708    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -1.9209   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.4209   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -2.9460   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    3.0392    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    1.4462    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    2.4491    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    4.0425   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.9111   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -3.7792    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -2.8690    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18  3  1  0
 11  7  2  0
 18 12  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 16 27  1  0
 17 28  1  0
M  END
Download

3D SDF for HMDB0301764 (Pimpinellidine)

Pimpinellin 
  Mrv1572001071617262D          
 
 18 20  0  0  0  0            999 V2000
   16.3231  -10.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0382  -10.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560  -10.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1374  -11.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0520   -9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7466  -10.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6216   -9.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9889  -10.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155  -11.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437   -9.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7706   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5065  -10.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -9.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3506   -8.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4790   -9.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735  -10.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1878   -9.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692   -7.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301764

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3

> <INCHI_KEY>
BQPRWZCEKZLBHL-UHFFFAOYSA-N

> <FORMULA>
C13H10O5

> <MOLECULAR_WEIGHT>
246.218

> <EXACT_MASS>
246.052823422

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.87660492557565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.6271404846666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8622042994971286

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
63.31610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimpinellin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301764 (Pimpinellidine)

HMDB0301764
     RDKit          3D
Pimpinellidine
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.5093   -1.9214   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -1.1353    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.3958    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    0.9009   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.4623   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    2.1383    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    1.6072   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.8306   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    3.1256   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.0131   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.0291   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -0.2743    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.7824    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -2.0067    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -2.5401    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -2.7573    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.2751    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -0.9708    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -1.9209   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.4209   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -2.9460   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    3.0392    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    1.4462    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    2.4491    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    4.0425   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.9111   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -3.7792    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -2.8690    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18  3  1  0
 11  7  2  0
 18 12  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 16 27  1  0
 17 28  1  0
M  END
Download

PDB for HMDB0301764 (Pimpinellidine)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pimpinellin                                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      30.470 -20.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.805 -19.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.225 -19.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.123 -21.734   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.830 -17.941   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      33.127 -20.264   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.160 -17.908   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      27.979 -20.456   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      28.589 -21.875   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.508 -17.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.172 -17.189   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.545 -19.519   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      27.832 -17.119   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      30.521 -15.604   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      34.494 -17.979   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      35.791 -20.309   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      26.484 -17.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.863 -14.853   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13   10                                                  
CONECT    8    3    9                                                       
CONECT    9    4    8                                                       
CONECT   10    5   14    7                                                  
CONECT   11    5   15                                                       
CONECT   12    6   16   15                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   12                                                       
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
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3D PDB for HMDB0301764 (Pimpinellidine)

COMPND    HMDB0301764
HETATM    1  C1  UNL     1      -2.509  -1.921  -0.698  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.954  -1.135   0.344  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.798  -0.396   0.111  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.891   0.901  -0.352  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.150   1.462  -0.585  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.742   2.138   0.511  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.273   1.607  -0.573  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.413   2.831  -1.005  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.708   3.126  -1.076  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.431   2.013  -0.662  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.519   1.029  -0.336  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.607  -0.274   0.130  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.794  -0.782   0.341  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.919  -2.007   0.780  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.048  -2.540   0.998  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.792  -2.757   1.017  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.515  -2.275   0.813  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.434  -0.971   0.347  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.600  -1.921  -0.594  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.261  -1.421  -1.671  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.138  -2.946  -0.723  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.149   3.039   0.777  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.671   1.446   1.400  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.782   2.449   0.309  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.174   4.042  -1.390  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.522   1.911  -0.597  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.877  -3.779   1.383  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.380  -2.869   1.001  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5    7
CONECT    5    6
CONECT    6   22   23   24
CONECT    7    8   11   11
CONECT    8    9
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12
CONECT   12   13   18   18
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   27
CONECT   17   18   28
END
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SMILES for HMDB0301764 (Pimpinellidine)

COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2
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INCHI for HMDB0301764 (Pimpinellidine)

InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H10O5
Average Molecular Weight246.218
Monoisotopic Molecular Weight246.052823422
IUPAC Name5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one
Traditional Namepimpinellin
CAS Registry Number131-12-4
SMILES
COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2
InChI Identifier
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
InChI KeyBQPRWZCEKZLBHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentAngular furanocoumarins
Alternative Parents
Substituents
  • Angular furanocoumarin
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2ALOGPS
logP1.63ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.32 m³·mol⁻¹ChemAxon
Polarizability23.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+152.61132859911
AllCCS[M+H-H2O]+148.5432859911
AllCCS[M+Na]+157.48932859911
AllCCS[M+NH4]+156.39832859911
AllCCS[M-H]-155.50632859911
AllCCS[M+Na-2H]-154.91632859911
AllCCS[M+HCOO]-154.37932859911
DeepCCS[M+H]+157.24930932474
DeepCCS[M-H]-154.89130932474
DeepCCS[M-2H]-187.83730932474
DeepCCS[M+Na]+163.34230932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pimpinellidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gb9-0190000000-4555870cfdd326d1b0c52017-07-27Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 10V, Positive-QTOFsplash10-0002-0090000000-977796ad76d81540e8802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 20V, Positive-QTOFsplash10-0002-0090000000-f7a07e2b5e61f4bf192f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 40V, Positive-QTOFsplash10-0gb9-0590000000-1b90d323aad828c072cb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 10V, Negative-QTOFsplash10-0002-0090000000-48f93e3c881c707836622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 20V, Negative-QTOFsplash10-0002-0090000000-8d48f800006b932624262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 40V, Negative-QTOFsplash10-01b9-0960000000-37577186efbdf8f1cd2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 10V, Positive-QTOFsplash10-0002-0090000000-14343c13950e873267f52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 20V, Positive-QTOFsplash10-0002-0090000000-14343c13950e873267f52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 40V, Positive-QTOFsplash10-0002-0190000000-f32c2dab85f9384c83562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 10V, Negative-QTOFsplash10-0002-0090000000-f541a876b9ec3249e2092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 20V, Negative-QTOFsplash10-0002-0090000000-3c4660d148cb49d1673a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimpinellidine 40V, Negative-QTOFsplash10-00kr-0940000000-a01ba3688ec0ee1f11972021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000714
KNApSAcK IDC00002493
Chemspider ID4659
KEGG Compound IDC09285
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1102161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available