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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:15:09 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039717

Secondary Accession Numbers

HMDB39717

Metabolite Identification

Common Name

Samarangenin A

Description

Samarangenin A belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Based on a literature review very few articles have been published on Samarangenin A.

Structure

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

  Mrv0541 09121201152D          

 55 62  0  0  0  0            999 V2000
   -4.5975   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8839    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 55  1  0  0  0  0
M  END

HMDB0039717
     RDKit          3D
Samarangenin A
 83 90  0  0  0  0  0  0  0  0999 V2000
    2.3787    4.5754   -2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 09121201152D          

 55 62  0  0  0  0            999 V2000
   -4.5975   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039717

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C2OC3=CC(O)=CC(O)=C3C1C1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(OC3=C(O)C(O)=C(O)C=C23)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2

> <INCHI_KEY>
JENRLNPKDHPCHO-UHFFFAOYSA-N

> <FORMULA>
C37H28O18

> <MOLECULAR_WEIGHT>
760.6074

> <EXACT_MASS>
760.127564092

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5651387475346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1⁶,¹⁰.1¹³,¹⁷.0²,⁷.0¹⁹,²⁴.0²⁷,³²]pentatriaconta-2(7),3,5,13(34),14,16,19,21,23,27,29,31-dodecaen-12-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.723824942666666

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.278679827359662

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.549419092642002

> <JCHEM_PKA_STRONGEST_BASIC>
-5.956981220656485

> <JCHEM_POLAR_SURFACE_AREA>
316.98

> <JCHEM_REFRACTIVITY>
184.4364000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1⁶,¹⁰.1¹³,¹⁷.0²,⁷.0¹⁹,²⁴.0²⁷,³²]pentatriaconta-2(7),3,5,13(34),14,16,19,21,23,27,29,31-dodecaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039717
     RDKit          3D
Samarangenin A
 83 90  0  0  0  0  0  0  0  0999 V2000
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 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 35 54  1  0
 54 55  1  0
 48  2  1  0
 15  4  1  0
 24 16  1  0
 54 25  1  0
 13  6  1  0
 33 26  1  0
 44 36  1  0
 52 46  2  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 28 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 35 73  1  0
 37 74  1  0
 39 75  1  0
 41 76  1  0
 43 77  1  0
 47 78  1  0
 49 79  1  0
 51 80  1  0
 53 81  1  0
 54 82  1  0
 55 83  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0      -8.582  -0.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.582  -2.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.250  -2.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.920  -2.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.920  -0.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.250   0.254   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.588  -2.823   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.258  -2.053   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.258  -0.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.588   0.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.588   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.253   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.253   4.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.588   5.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.923   4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.923   3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.921   2.667   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.592   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.592   4.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.921   5.744   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.743   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.069  -3.275   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.924   0.257   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.743   5.747   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.743   1.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.075   0.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.405   1.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.405   2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.075   3.434   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.813  -4.623   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.023  -5.942   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.515  -5.911   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.259  -4.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.468  -3.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.283   5.747   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.053   7.082   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.203   2.839   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.317   1.579   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.966   0.182   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.497   0.052   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.382   1.312   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.732   2.703   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.588   7.287   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.258   2.667   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.250   1.794   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.917  -2.823   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.770  -7.287   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.308  -7.236   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.606  -5.311   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.041  -2.207   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.075  -1.183   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.740   0.357   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.894   3.065   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.148  -1.345   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.917   1.176   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   45                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   23                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15   44                                                  
CONECT   17   12   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20   24                                                  
CONECT   20   13   19                                                       
CONECT   21   18   25   29                                                  
CONECT   22    8   30   34                                                  
CONECT   23    9                                                            
CONECT   24   19   35                                                       
CONECT   25   21   26                                                       
CONECT   26   25   27   51                                                  
CONECT   27   26   28   52                                                  
CONECT   28   27   29   53                                                  
CONECT   29   21   28                                                       
CONECT   30   22   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33   48                                                  
CONECT   33   32   34   49                                                  
CONECT   34   22   33   50                                                  
CONECT   35   24   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41   54                                                  
CONECT   41   40   42   55                                                  
CONECT   42   37   41                                                       
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45    6                                                            
CONECT   46    2                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34   39                                                       
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   40                                                            
CONECT   55   41                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

COMPND    HMDB0039717
HETATM    1  O1  UNL     1       2.379   4.575  -2.450  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.932   3.581  -1.694  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.961   2.810  -1.312  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.344   1.600  -0.876  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.464   0.623  -2.025  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.336  -0.332  -2.131  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.240  -1.119  -3.251  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.230  -1.012  -4.225  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.183  -2.010  -3.420  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.229  -2.081  -2.429  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.863  -2.968  -2.568  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.325  -1.301  -1.316  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.398  -0.412  -1.166  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.460   0.356  -0.033  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.658   1.027   0.306  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.429   0.090   1.143  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.736  -0.246   1.016  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.298  -1.145   1.905  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.650  -1.490   1.771  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.603  -1.733   2.931  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.127  -2.627   3.831  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.271  -1.386   3.056  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.480  -1.938   4.079  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.688  -0.496   2.186  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.687  -1.256  -0.197  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.508  -2.418  -0.150  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.950  -3.671  -0.029  1.00  0.00           C  
HETATM   28  O9  UNL     1       0.449  -3.843   0.037  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.740  -4.805   0.034  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.116  -4.645  -0.028  1.00  0.00           C  
HETATM   31  O10 UNL     1      -3.926  -5.772   0.033  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.671  -3.378  -0.150  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.899  -2.243  -0.213  1.00  0.00           C  
HETATM   34  O11 UNL     1      -3.483  -0.989  -0.329  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.783   0.216  -0.115  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.122   0.856   1.213  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.520  -0.072   2.154  1.00  0.00           C  
HETATM   38  C27 UNL     1      -3.845   0.395   3.407  1.00  0.00           C  
HETATM   39  O12 UNL     1      -4.250  -0.514   4.379  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.783   1.733   3.734  1.00  0.00           C  
HETATM   41  O13 UNL     1      -4.116   2.183   5.009  1.00  0.00           O  
HETATM   42  C29 UNL     1      -3.379   2.609   2.753  1.00  0.00           C  
HETATM   43  O14 UNL     1      -3.332   3.974   3.135  1.00  0.00           O  
HETATM   44  C30 UNL     1      -3.031   2.213   1.453  1.00  0.00           C  
HETATM   45  O15 UNL     1      -2.641   3.173   0.550  1.00  0.00           O  
HETATM   46  C31 UNL     1      -1.707   3.379  -0.433  1.00  0.00           C  
HETATM   47  C32 UNL     1      -0.301   3.356  -0.367  1.00  0.00           C  
HETATM   48  C33 UNL     1       0.476   3.584  -1.485  1.00  0.00           C  
HETATM   49  C34 UNL     1      -0.222   3.847  -2.704  1.00  0.00           C  
HETATM   50  C35 UNL     1      -1.570   3.885  -2.830  1.00  0.00           C  
HETATM   51  O16 UNL     1      -2.202   4.149  -4.054  1.00  0.00           O  
HETATM   52  C36 UNL     1      -2.293   3.650  -1.688  1.00  0.00           C  
HETATM   53  O17 UNL     1      -3.701   3.704  -1.868  1.00  0.00           O  
HETATM   54  C37 UNL     1      -1.334   0.090  -0.314  1.00  0.00           C  
HETATM   55  O18 UNL     1      -1.060   0.528  -1.634  1.00  0.00           O  
HETATM   56  H1  UNL     1       4.429   1.737  -0.538  1.00  0.00           H  
HETATM   57  H2  UNL     1       3.454   1.221  -2.986  1.00  0.00           H  
HETATM   58  H3  UNL     1       4.421   0.065  -2.041  1.00  0.00           H  
HETATM   59  H4  UNL     1       3.985  -0.372  -4.084  1.00  0.00           H  
HETATM   60  H5  UNL     1       1.119  -2.627  -4.310  1.00  0.00           H  
HETATM   61  H6  UNL     1      -0.921  -3.537  -3.394  1.00  0.00           H  
HETATM   62  H7  UNL     1       2.388   1.885   0.988  1.00  0.00           H  
HETATM   63  H8  UNL     1       5.321   0.175   0.237  1.00  0.00           H  
HETATM   64  H9  UNL     1       7.205  -1.096   1.044  1.00  0.00           H  
HETATM   65  H10 UNL     1       6.094  -2.940   3.818  1.00  0.00           H  
HETATM   66  H11 UNL     1       2.877  -2.597   4.737  1.00  0.00           H  
HETATM   67  H12 UNL     1       1.647  -0.260   2.327  1.00  0.00           H  
HETATM   68  H13 UNL     1      -0.014  -1.198   0.732  1.00  0.00           H  
HETATM   69  H14 UNL     1       0.852  -4.743   0.124  1.00  0.00           H  
HETATM   70  H15 UNL     1      -1.293  -5.787   0.129  1.00  0.00           H  
HETATM   71  H16 UNL     1      -4.214  -6.284  -0.797  1.00  0.00           H  
HETATM   72  H17 UNL     1      -4.749  -3.276  -0.196  1.00  0.00           H  
HETATM   73  H18 UNL     1      -3.196   0.912  -0.913  1.00  0.00           H  
HETATM   74  H19 UNL     1      -3.593  -1.134   1.971  1.00  0.00           H  
HETATM   75  H20 UNL     1      -4.496  -0.233   5.300  1.00  0.00           H  
HETATM   76  H21 UNL     1      -4.056   3.158   5.195  1.00  0.00           H  
HETATM   77  H22 UNL     1      -3.038   4.637   2.432  1.00  0.00           H  
HETATM   78  H23 UNL     1       0.142   3.164   0.672  1.00  0.00           H  
HETATM   79  H24 UNL     1       0.311   4.052  -3.652  1.00  0.00           H  
HETATM   80  H25 UNL     1      -1.637   4.317  -4.870  1.00  0.00           H  
HETATM   81  H26 UNL     1      -4.129   3.892  -2.741  1.00  0.00           H  
HETATM   82  H27 UNL     1      -0.843   0.790   0.404  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.377  -0.205  -2.217  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   48
CONECT    3    4
CONECT    4    5   15   56
CONECT    5    6   57   58
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   59
CONECT    9   10   10   60
CONECT   10   11   12
CONECT   11   61
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   15
CONECT   15   16   62
CONECT   16   17   17   24
CONECT   17   18   63
CONECT   18   19   20   20
CONECT   19   64
CONECT   20   21   22
CONECT   21   65
CONECT   22   23   24   24
CONECT   23   66
CONECT   24   67
CONECT   25   26   54   68
CONECT   26   27   27   33
CONECT   27   28   29
CONECT   28   69
CONECT   29   30   30   70
CONECT   30   31   32
CONECT   31   71
CONECT   32   33   33   72
CONECT   33   34
CONECT   34   35
CONECT   35   36   54   73
CONECT   36   37   37   44
CONECT   37   38   74
CONECT   38   39   40   40
CONECT   39   75
CONECT   40   41   42
CONECT   41   76
CONECT   42   43   44   44
CONECT   43   77
CONECT   44   45
CONECT   45   46
CONECT   46   47   52   52
CONECT   47   48   48   78
CONECT   48   49
CONECT   49   50   50   79
CONECT   50   51   52
CONECT   51   80
CONECT   52   53
CONECT   53   81
CONECT   54   55   82
CONECT   55   83
END

HMDB0039717
     RDKit          3D
Samarangenin A
 83 90  0  0  0  0  0  0  0  0999 V2000
    2.3787    4.5754   -2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    3.5806   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    2.8099   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.5995   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.6226   -2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -0.3323   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -1.1191   -3.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -1.0116   -4.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -2.0097   -3.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -2.0811   -2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -2.9679   -2.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -1.3010   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -0.4119   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.3558   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    1.0272    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.0897    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.2463    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -1.1449    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -1.4904    1.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -1.7327    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274   -2.6266    3.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -1.3863    3.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.9383    4.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.4956    2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -1.2558   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -2.4177   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -3.6706   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -3.8429    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -4.8050    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -4.6446   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -5.7721    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -3.3785   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -2.2431   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.9889   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    0.2162   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    0.8563    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -0.0719    2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446    0.3953    3.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -0.5144    4.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    1.7335    3.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    2.1830    5.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    2.6090    2.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    3.9740    3.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    2.2128    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    3.1728    0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    3.3795   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    3.3564   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    3.5837   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    3.8467   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    3.8848   -2.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    4.1490   -4.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    3.6499   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    3.7039   -1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.0903   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    0.5282   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.7369   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    1.2206   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    0.0650   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -0.3717   -4.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.6265   -4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -3.5368   -3.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    1.8847    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    0.1745    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049   -1.0958    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937   -2.9400    3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -2.5968    4.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.2600    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.1981    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -4.7426    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -5.7868    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142   -6.2844   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -3.2761   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    0.9121   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.1338    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.2332    5.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556    3.1575    5.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    4.6370    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    3.1638    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    4.0519   -3.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    4.3166   -4.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    3.8922   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.7904    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -0.2052   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 55 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₂₈O₁₈

Average Molecular Weight

760.6074

Monoisotopic Molecular Weight

760.127564092

IUPAC Name

3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1⁶,¹⁰.1¹³,¹⁷.0²,⁷.0¹⁹,²⁴.0²⁷,³²]pentatriaconta-2(7),3,5,13(34),14,16,19,21,23,27,29,31-dodecaen-12-one

Traditional Name

CAS Registry Number

147103-18-2

SMILES

OC1C2OC3=CC(O)=CC(O)=C3C1C1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(OC3=C(O)C(O)=C(O)C=C23)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2

InChI Key

JENRLNPKDHPCHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Hydrolyzable tannin
Epigallocatechin
Catechin
5-hydroxyflavonoid
7-hydroxyflavonoid
Tannin
Flavan-3-ol
Hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Gallic acid or derivatives
Dihydroxybenzoic acid
Diaryl ether
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Ether
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039717)

Source

Exogenous

Exogenous (HMDB: HMDB0039717)

Food

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	3.01	ALOGPS
logP	3.72	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	316.98 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	184.44 m³·mol⁻¹	ChemAxon
Polarizability	70.57 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	296.452	30932474
DeepCCS	[M+Na]+	270.303	30932474
AllCCS	[M+H]+	263.1	32859911
AllCCS	[M+H-H2O]+	262.5	32859911
AllCCS	[M+NH4]+	263.7	32859911
AllCCS	[M+Na]+	263.8	32859911
AllCCS	[M-H]-	258.9	32859911
AllCCS	[M+Na-2H]-	261.8	32859911
AllCCS	[M+HCOO]-	265.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Samarangenin A	OC1C2OC3=CC(O)=CC(O)=C3C1C1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(OC3=C(O)C(O)=C(O)C=C23)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	8261.6	Standard polar	33892256
Samarangenin A	OC1C2OC3=CC(O)=CC(O)=C3C1C1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(OC3=C(O)C(O)=C(O)C=C23)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	6176.1	Standard non polar	33892256
Samarangenin A	OC1C2OC3=CC(O)=CC(O)=C3C1C1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(OC3=C(O)C(O)=C(O)C=C23)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	7532.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Samarangenin A GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	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 - Samarangenin A 10V, Negative-QTOF	splash10-0a4i-0000000900-cc3abfc6d9341f747510	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 20V, Negative-QTOF	splash10-053r-0000001900-b37d44fd1df18b2e0b5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 40V, Negative-QTOF	splash10-004i-1900001200-5725c7ce7e79107fd023	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 10V, Negative-QTOF	splash10-0a4i-0000000900-3d4f4312733f282f9d36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 20V, Negative-QTOF	splash10-0a4i-0000002900-f7fc42de83d02b512a16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 40V, Negative-QTOF	splash10-0udl-2300009700-687a14a8f577cc51d523	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 10V, Positive-QTOF	splash10-03di-0000000900-80ef001aa23a0a2bb142	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 20V, Positive-QTOF	splash10-03gl-0100000900-6217027aee554dd7bac8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 40V, Positive-QTOF	splash10-004l-1400005900-400e369d42d78b2dc15e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 10V, Positive-QTOF	splash10-03di-0000003900-1bc013d565a3d6e62328	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 20V, Positive-QTOF	splash10-03di-0000000900-95948d215f9c81584f4b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Samarangenin A 40V, Positive-QTOF	splash10-06vr-0000009300-eb757c3668980097c917	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB019353

KNApSAcK ID

C00009240

Chemspider ID

35014865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85131379

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879701

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 Samarangenin A (HMDB0039717)

MOL for HMDB0039717 (Samarangenin A)

3D MOL for HMDB0039717 (Samarangenin A)

3D SDF for HMDB0039717 (Samarangenin A)

3D-SDF for HMDB0039717 (Samarangenin A)

PDB for HMDB0039717 (Samarangenin A)

3D PDB for HMDB0039717 (Samarangenin A)

SMILES for HMDB0039717 (Samarangenin A)

INCHI for HMDB0039717 (Samarangenin A)

Structure for HMDB0039717 (Samarangenin A)

3D Structure for HMDB0039717 (Samarangenin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra