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Showing metabocard for Sampangine (HMDB0034291)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:05:50 UTC
Update Date2022-03-07 02:54:03 UTC
HMDB IDHMDB0034291
Secondary Accession Numbers
  • HMDB34291
Metabolite Identification
Common NameSampangine
DescriptionSampangine belongs to the class of organic compounds known as 1-azaoxoaporphines. These are analogues of Aporphines, where a nitrogen atom replaces the carbon atom at position 1, and a keto group at C7. Sampangine is a moderately basic compound (based on its pKa). Alkaloid from the stem bark of Cananga odorata (ylang ylang).
Structure
Data?1563862540
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034291 (Sampangine)


  Mrv0541 05061307422D          

 18 21  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0034291 (Sampangine)

HMDB0034291
     RDKit          3D
Sampangine
 26 29  0  0  0  0  0  0  0  0999 V2000
    0.8103   -3.0924   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -1.8709   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -0.8856   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -1.2427   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.2973   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    1.0403   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    1.3970    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4547   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    0.8253    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    2.1367    0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    2.5029    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    1.6138    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.2630    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -0.6620    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -2.0007   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -2.3527   -0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -1.4698   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.1180    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -2.3024   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5780   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    1.7968   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    2.4349    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    3.5694    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    1.9253    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.3317    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -2.7562   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
  8  3  1  0
 18  9  2  0
 18 13  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
M  END
Download

3D SDF for HMDB0034291 (Sampangine)


  Mrv0541 05061307422D          

 18 21  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034291

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H

> <INCHI_KEY>
BWQKHOMAOVUASZ-UHFFFAOYSA-N

> <FORMULA>
C15H8N2O

> <MOLECULAR_WEIGHT>
232.2368

> <EXACT_MASS>
232.063662888

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.884837371630766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.4324109533333336

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9416170883232824

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
67.1041

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034291 (Sampangine)

HMDB0034291
     RDKit          3D
Sampangine
 26 29  0  0  0  0  0  0  0  0999 V2000
    0.8103   -3.0924   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -1.8709   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -0.8856   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -1.2427   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.2973   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    1.0403   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    1.3970    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4547   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    0.8253    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    2.1367    0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    2.5029    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    1.6138    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.2630    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -0.6620    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -2.0007   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -2.3527   -0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -1.4698   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.1180    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -2.3024   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5780   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    1.7968   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    2.4349    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    3.5694    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    1.9253    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.3317    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -2.7562   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
  8  3  1  0
 18  9  2  0
 18 13  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
M  END
Download

PDB for HMDB0034291 (Sampangine)

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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   16                                                       
CONECT    8    6   17                                                       
CONECT    9    5    6   12                                                  
CONECT   10    3   11   13                                                  
CONECT   11    4   10   15                                                  
CONECT   12    9   13   14                                                  
CONECT   13   10   12   16                                                  
CONECT   14   12   15   17                                                  
CONECT   15   11   14   18                                                  
CONECT   16    7   13                                                       
CONECT   17    8   14                                                       
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END
Download

3D PDB for HMDB0034291 (Sampangine)

COMPND    HMDB0034291
HETATM    1  O1  UNL     1       0.810  -3.092  -0.343  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.536  -1.871  -0.209  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.612  -0.886  -0.157  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.958  -1.243  -0.250  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.959  -0.297  -0.199  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.669   1.040  -0.053  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.321   1.397   0.040  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.318   0.455  -0.011  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.109   0.825   0.087  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.370   2.137   0.229  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.664   2.503   0.320  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.714   1.614   0.277  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.436   0.263   0.130  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.463  -0.662   0.082  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.180  -2.001  -0.064  1.00  0.00           C  
HETATM   16  N2  UNL     1      -1.884  -2.353  -0.154  1.00  0.00           N  
HETATM   17  C14 UNL     1      -0.870  -1.470  -0.109  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.114  -0.118   0.036  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.174  -2.302  -0.365  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.997  -0.578  -0.271  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.448   1.797  -0.011  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.094   2.435   0.153  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.885   3.569   0.436  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.743   1.925   0.352  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.486  -0.332   0.158  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.979  -2.756  -0.105  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   11
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   18
CONECT   14   15   15   25
CONECT   15   16   26
CONECT   16   17   17
CONECT   17   18
END
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SMILES for HMDB0034291 (Sampangine)

O=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C3
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INCHI for HMDB0034291 (Sampangine)

InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H
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Synonyms
ValueSource
1,6-Diaza-benzo(de)anthracen-7-oneHMDB
1,6-Diaza-benzo[de]anthracen-7-oneHMDB
7H-Naphtho[1,2,3,-ij][2,7]naphthyridin-7-one, 9ciHMDB
SampangineMeSH
Chemical FormulaC15H8N2O
Average Molecular Weight232.2368
Monoisotopic Molecular Weight232.063662888
IUPAC Name10,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
Traditional Name10,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CAS Registry Number116664-93-8
SMILES
O=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C3
InChI Identifier
InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H
InChI KeyBWQKHOMAOVUASZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-azaoxoaporphines. These are analogues of Aporphines, where a nitrogen atom replaces the carbon atom at position 1, and a keto group at C7.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
Class1-azaoxoaporphines
Sub ClassNot Available
Direct Parent1-azaoxoaporphines
Alternative Parents
Substituents
  • 1-azaoxoaporphine
  • Benzoquinoline
  • Diazanaphthalene
  • Naphthalene
  • Naphthyridine
  • Quinoline
  • Aryl ketone
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Ketone
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point210 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.076 g/LALOGPS
logP2.24ALOGPS
logP2.43ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)2.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.1 m³·mol⁻¹ChemAxon
Polarizability23.88 ųChemAxon
Number of Rings4ChemAxon
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]+150.17231661259
DarkChem[M-H]-150.00631661259
DeepCCS[M+H]+153.35130932474
DeepCCS[M-H]-150.99330932474
DeepCCS[M-2H]-184.6330932474
DeepCCS[M+Na]+159.62130932474
AllCCS[M+H]+151.332859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+155.232859911
AllCCS[M+Na]+156.332859911
AllCCS[M-H]-155.932859911
AllCCS[M+Na-2H]-154.932859911
AllCCS[M+HCOO]-153.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SampangineO=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C33361.7Standard polar33892256
SampangineO=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C32169.3Standard non polar33892256
SampangineO=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C32585.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sampangine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0090000000-8d57e4de6b7954539ab72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampangine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sampangine 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 - Sampangine 10V, Positive-QTOFsplash10-001i-0090000000-3bd6c44698131f1472d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 20V, Positive-QTOFsplash10-001i-0090000000-bfb90d92cca71133850b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 40V, Positive-QTOFsplash10-001i-3090000000-231ce19292e56e59ddd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 10V, Negative-QTOFsplash10-001i-0090000000-d6a136efeeec2a33ab992016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 20V, Negative-QTOFsplash10-001i-0090000000-d6a136efeeec2a33ab992016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 40V, Negative-QTOFsplash10-001i-0090000000-1dcdf30dfd527f9d2fd62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 10V, Positive-QTOFsplash10-001i-0090000000-236d9b81f746fdd5060e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 20V, Positive-QTOFsplash10-001i-0090000000-236d9b81f746fdd5060e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 40V, Positive-QTOFsplash10-001i-0090000000-5707e75c6aaa4c1af8952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 10V, Negative-QTOFsplash10-001i-0090000000-ac763b917f9a2b8564e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 20V, Negative-QTOFsplash10-001i-0090000000-ac763b917f9a2b8564e52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sampangine 40V, Negative-QTOFsplash10-001i-0090000000-ac763b917f9a2b8564e52021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB012630
KNApSAcK IDNot Available
Chemspider ID343168
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound387195
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .