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Showing metabocard for gamma-Fagarine (HMDB0030195)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:23 UTC
Update Date2022-03-07 02:52:27 UTC
HMDB IDHMDB0030195
Secondary Accession Numbers
  • HMDB30195
Metabolite Identification
Common Namegamma-Fagarine
Descriptiongamma-Fagarine, also known as fagarine or haplopine, belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. Based on a literature review a significant number of articles have been published on gamma-Fagarine.
Structure
Data?1563861951
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030195 (gamma-Fagarine)


  Mrv0541 05061305042D          

 17 19  0  0  0  0            999 V2000
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    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
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030195 (gamma-Fagarine)

HMDB0030195
     RDKit          3D
gamma-Fagarine
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.9375    2.0691    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.3417   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.3383   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -0.9570   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -1.5038   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -2.8504    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -3.1147    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -2.0017   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -1.7668   -0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -0.4961   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -0.2838   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -1.3536   -0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -1.1395   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.9920   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    2.0503   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.8621   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.5766   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    1.5940    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    2.3884    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    3.0287    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -0.9197   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -3.5457    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -2.1095   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -0.6782    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.4845   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    1.2080   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    3.0717   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    2.6840   -0.6712 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
  8  4  1  0
 17 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

3D SDF for HMDB0030195 (gamma-Fagarine)


  Mrv0541 05061305042D          

 17 19  0  0  0  0            999 V2000
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    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
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030195

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1N=C1OC=CC1=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3

> <INCHI_KEY>
KFBCTNNQFGONHB-UHFFFAOYSA-N

> <FORMULA>
C13H11NO3

> <MOLECULAR_WEIGHT>
229.2313

> <EXACT_MASS>
229.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.42403527388898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethoxyfuro[2,3-b]quinoline

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.3421433956666666

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5646428368630954

> <JCHEM_POLAR_SURFACE_AREA>
44.49

> <JCHEM_REFRACTIVITY>
61.69940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fagarine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030195 (gamma-Fagarine)

HMDB0030195
     RDKit          3D
gamma-Fagarine
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.9375    2.0691    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.3417   -0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.3383   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -0.9570   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -1.5038   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -2.8504    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -3.1147    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -2.0017   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -1.7668   -0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -0.4961   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -0.2838   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -1.3536   -0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -1.1395   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.9920   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    2.0503   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.8621   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.5766   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    1.5940    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    2.3884    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    3.0287    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -0.9197   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -3.5457    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -2.1095   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -0.6782    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.4845   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    1.2080   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    3.0717   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    2.6840   -0.6712 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
  8  4  1  0
 17 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

PDB for HMDB0030195 (gamma-Fagarine)

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       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3   10                                                       
CONECT    6    7    9                                                       
CONECT    7    6   17                                                       
CONECT    8    4   11   12                                                  
CONECT    9    6   12   13                                                  
CONECT   10    5   11   15                                                  
CONECT   11    8   10   14                                                  
CONECT   12    8    9   16                                                  
CONECT   13    9   14   17                                                  
CONECT   14   11   13                                                       
CONECT   15    1   10                                                       
CONECT   16    2   12                                                       
CONECT   17    7   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
Download

3D PDB for HMDB0030195 (gamma-Fagarine)

COMPND    HMDB0030195
HETATM    1  C1  UNL     1      -2.938   2.069   0.654  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.429   1.342  -0.420  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.485   0.338  -0.338  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.904  -0.957  -0.163  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.166  -1.504  -0.043  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.980  -2.850   0.113  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.698  -3.115   0.091  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.995  -2.002  -0.074  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.333  -1.767  -0.159  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.735  -0.496  -0.330  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.118  -0.284  -0.415  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.996  -1.354  -0.322  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.370  -1.139  -0.406  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.602   0.992  -0.590  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.718   2.050  -0.682  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.356   1.862  -0.601  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.134   0.577  -0.424  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.773   1.594   1.186  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.176   2.388   1.391  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.356   3.029   0.229  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.077  -0.920  -0.076  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.800  -3.546   0.232  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.891  -2.109  -0.596  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.795  -0.678   0.533  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.636  -0.485  -1.257  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.661   1.208  -0.661  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.059   3.072  -0.820  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.359   2.684  -0.671  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5    8
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   14
CONECT   12   13
CONECT   13   23   24   25
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   17   28
END
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SMILES for HMDB0030195 (gamma-Fagarine)

COC1=CC=CC2=C1N=C1OC=CC1=C2OC
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INCHI for HMDB0030195 (gamma-Fagarine)

InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FagarineKegg
g-FagarineGenerator
Γ-fagarineGenerator
4,8-Dimethoxy-furo(2,3-b)quinolineHMDB
4,8-Dimethoxy-furo[2,3-b]quinolineHMDB
4,8-Dimethoxyfuro[2,3-b]quinolineHMDB
8-MethoxydictamineHMDB
8-MethoxydictamnineHMDB
HaplopineHMDB
Chemical FormulaC13H11NO3
Average Molecular Weight229.2313
Monoisotopic Molecular Weight229.073893223
IUPAC Name4,8-dimethoxyfuro[2,3-b]quinoline
Traditional Namefagarine
CAS Registry Number524-15-2
SMILES
COC1=CC=CC2=C1N=C1OC=CC1=C2OC
InChI Identifier
InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
InChI KeyKFBCTNNQFGONHB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassFuranoquinolines
Direct ParentFuranoquinolines
Alternative Parents
Substituents
  • Furanoquinoline
  • Furopyridine
  • Anisole
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Ether
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point142 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8.78 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.09ALOGPS
logP2.34ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)1.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.7 m³·mol⁻¹ChemAxon
Polarizability23.42 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
DarkChem[M+H]+151.21931661259
DarkChem[M-H]-151.10831661259
DeepCCS[M+H]+145.330932474
DeepCCS[M-H]-142.94230932474
DeepCCS[M-2H]-176.47930932474
DeepCCS[M+Na]+151.40430932474
AllCCS[M+H]+149.332859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+153.232859911
AllCCS[M+Na]+154.332859911
AllCCS[M-H]-152.832859911
AllCCS[M+Na-2H]-152.332859911
AllCCS[M+HCOO]-151.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
gamma-FagarineCOC1=CC=CC2=C1N=C1OC=CC1=C2OC2761.7Standard polar33892256
gamma-FagarineCOC1=CC=CC2=C1N=C1OC=CC1=C2OC2069.9Standard non polar33892256
gamma-FagarineCOC1=CC=CC2=C1N=C1OC=CC1=C2OC2227.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Fagarine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01rb-0960000000-c9367d01b5d6009f13212017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Fagarine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 10V, Positive-QTOFsplash10-001i-0090000000-24f2a92dfd15f2e5b08a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 20V, Positive-QTOFsplash10-001i-0090000000-2b6a6bb452db4bfc509e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 40V, Positive-QTOFsplash10-0ue9-0790000000-80457f126ca6561a06a32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 10V, Negative-QTOFsplash10-004i-0090000000-404f8f015fea98ede42f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 20V, Negative-QTOFsplash10-004i-0190000000-c2787628a20493751b1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 40V, Negative-QTOFsplash10-03ea-0970000000-a4605699c08614c46c302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 10V, Positive-QTOFsplash10-001i-0090000000-ade84bbaac177e7ac3e92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 20V, Positive-QTOFsplash10-001i-0090000000-ade84bbaac177e7ac3e92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 40V, Positive-QTOFsplash10-06v1-0980000000-2a871c94d45f049694ac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 10V, Negative-QTOFsplash10-004i-0090000000-ed4a3dc85d622798a3a42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 20V, Negative-QTOFsplash10-004i-0190000000-fe622c53ad2dfc3798622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Fagarine 40V, Negative-QTOFsplash10-0002-0920000000-e15ea646206cbaa082f72021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB002013
KNApSAcK IDC00002159
Chemspider ID97059
KEGG Compound IDC10676
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107936
PDB IDNot Available
ChEBI ID521306
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1817831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .