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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:46 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030436

Secondary Accession Numbers

HMDB30436

Metabolite Identification

Common Name

Emblicanin B

Description

Emblicanin B is found in fruits. Emblicanin B is a constituent of the fruit of Emblica officinalis (emblic)

Structure

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


  Mrv0541 09111213332D          

 56 62  0  0  0  0            999 V2000
    0.5080    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    1.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 49  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
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 19 27  1  0  0  0  0
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 27 50  2  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 46  1  0  0  0  0
 34 35  2  0  0  0  0
 34 45  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 54  1  0  0  0  0
 48 52  1  0  0  0  0
 48 56  1  0  0  0  0
 49 54  1  0  0  0  0
 52 53  2  0  0  0  0
 54 55  2  0  0  0  0
M  END

HMDB0030436
     RDKit          3D
Emblicanin B
 76 82  0  0  0  0  0  0  0  0999 V2000
   -5.1293    0.9502    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.3021    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.4704    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.1959    3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.2309    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.0791    3.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    1.1677    3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    1.9628    3.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.2873    2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.2605    1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.6281    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -1.6455    2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50 73  1  0
 52 74  1  0
 54 75  1  0
 56 76  1  0
M  END


  Mrv0541 09111213332D          

 56 62  0  0  0  0            999 V2000
    0.5080    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030436

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2

> <INCHI_KEY>
JNSDMRUXOVAXNP-UHFFFAOYSA-N

> <FORMULA>
C34H20O22

> <MOLECULAR_WEIGHT>
780.5094

> <EXACT_MASS>
780.044622324

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
68.35936853146663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-2(19),5(10),6,8,11,13,15,26(31),27,29,32,34,36-tridecaene-4,17,20,25,38-pentone

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.455884189

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.337603429336915

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.747358326500163

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173387835037432

> <JCHEM_POLAR_SURFACE_AREA>
374.26

> <JCHEM_REFRACTIVITY>
178.24730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-2(19),5(10),6,8,11,13,15,26(31),27,29,32,34,36-tridecaene-4,17,20,25,38-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030436
     RDKit          3D
Emblicanin B
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M  END

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0       0.948   2.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.142   1.813   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.948   0.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.594   0.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.654   1.813   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.594   2.904   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.194   1.808   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.010  -5.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.240  -4.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.305  -4.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.083  -5.658   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.305  -7.008   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.240  -7.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.550  -5.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.315  -6.988   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.847  -6.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.612  -5.658   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.847  -4.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.315  -4.334   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.015  -8.338   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.545  -8.320   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.617  -8.320   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.152  -5.658   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.075  -8.338   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.623  -5.658   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.010  -2.992   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.545  -3.004   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.010  -1.020   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.545  -1.033   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.473   3.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.135   4.475   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.135   6.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.473   6.798   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.823   6.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.823   4.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.473   2.165   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.802   1.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.802  -0.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.473  -0.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.148  -0.132   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.148   1.400   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.152   3.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.134  -0.902   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.473  -2.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.152   6.790   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.473   8.338   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -7.134   2.170   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.671   4.475   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.793   0.168   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.033  -2.606   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.479  -2.594   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.047   5.563   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.047   7.103   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.060   2.488   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.060   4.029   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.869   4.475   0.000  0.00  0.00           C+0
CONECT    1    2    6   56                                                  
CONECT    2    1    3   49                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5                                                            
CONECT    8    9   13   14                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   24                                                  
CONECT   13    8   12   20                                                  
CONECT   14    8   15   19                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18   27                                                  
CONECT   20   13                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   12                                                            
CONECT   25   11                                                            
CONECT   26    9   28   51                                                  
CONECT   27   19   29   50                                                  
CONECT   28    3   26                                                       
CONECT   29    4   27                                                       
CONECT   30   31   35   36                                                  
CONECT   31   30   32   52                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35   45                                                  
CONECT   35   30   34   42                                                  
CONECT   36   30   37   41                                                  
CONECT   37   36   38   47                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   36   40   54                                                  
CONECT   42   35                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   34                                                            
CONECT   46   33                                                            
CONECT   47   37                                                            
CONECT   48   52   56                                                       
CONECT   49    2   54                                                       
CONECT   50   27                                                            
CONECT   51   26                                                            
CONECT   52   31   48   53                                                  
CONECT   53   52                                                            
CONECT   54   41   49   55                                                  
CONECT   55   54                                                            
CONECT   56    1   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0030436
HETATM    1  O1  UNL     1      -5.129   0.950   2.353  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.027   0.302   2.072  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.477  -0.470   3.065  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.310  -0.196   3.832  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.191   0.231   2.944  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.302   1.079   3.623  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.042   1.168   3.364  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.815   1.963   3.972  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.614   0.287   2.321  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.866   0.260   1.974  1.00  0.00           O  
HETATM   11  C6  UNL     1       3.719  -0.628   1.662  1.00  0.00           C  
HETATM   12  O6  UNL     1       4.094  -1.645   2.396  1.00  0.00           O  
HETATM   13  C7  UNL     1       4.377  -0.592   0.433  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.383  -1.542   0.192  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.174  -1.571  -0.935  1.00  0.00           C  
HETATM   16  O7  UNL     1       7.136  -2.554  -1.068  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.941  -0.594  -1.869  1.00  0.00           C  
HETATM   18  O8  UNL     1       6.743  -0.601  -3.037  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.984   0.373  -1.729  1.00  0.00           C  
HETATM   20  O9  UNL     1       4.875   1.270  -2.746  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.189   0.365  -0.548  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.245   1.410  -0.544  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.858   2.665  -0.652  1.00  0.00           C  
HETATM   24  O10 UNL     1       5.231   2.805  -0.676  1.00  0.00           O  
HETATM   25  C15 UNL     1       3.104   3.806  -0.737  1.00  0.00           C  
HETATM   26  O11 UNL     1       3.762   5.034  -0.842  1.00  0.00           O  
HETATM   27  C16 UNL     1       1.739   3.714  -0.717  1.00  0.00           C  
HETATM   28  O12 UNL     1       0.945   4.881  -0.804  1.00  0.00           O  
HETATM   29  C17 UNL     1       1.138   2.490  -0.612  1.00  0.00           C  
HETATM   30  C18 UNL     1       1.857   1.271  -0.519  1.00  0.00           C  
HETATM   31  C19 UNL     1       1.092   0.162  -0.473  1.00  0.00           C  
HETATM   32  O13 UNL     1       0.354  -0.002  -1.552  1.00  0.00           O  
HETATM   33  O14 UNL     1       0.933  -0.785   0.434  1.00  0.00           O  
HETATM   34  C20 UNL     1       0.669  -0.561   1.701  1.00  0.00           C  
HETATM   35  C21 UNL     1      -0.450  -1.063   2.536  1.00  0.00           C  
HETATM   36  O15 UNL     1      -1.209  -1.968   1.952  1.00  0.00           O  
HETATM   37  C22 UNL     1      -2.335  -2.658   1.808  1.00  0.00           C  
HETATM   38  O16 UNL     1      -2.774  -3.357   2.824  1.00  0.00           O  
HETATM   39  C23 UNL     1      -3.257  -2.818   0.668  1.00  0.00           C  
HETATM   40  C24 UNL     1      -3.731  -4.135   0.483  1.00  0.00           C  
HETATM   41  C25 UNL     1      -4.568  -4.552  -0.521  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.961  -5.882  -0.591  1.00  0.00           O  
HETATM   43  C26 UNL     1      -4.954  -3.570  -1.401  1.00  0.00           C  
HETATM   44  O18 UNL     1      -5.804  -3.911  -2.451  1.00  0.00           O  
HETATM   45  C27 UNL     1      -4.540  -2.272  -1.291  1.00  0.00           C  
HETATM   46  O19 UNL     1      -5.008  -1.385  -2.245  1.00  0.00           O  
HETATM   47  C28 UNL     1      -3.669  -1.869  -0.234  1.00  0.00           C  
HETATM   48  C29 UNL     1      -3.346  -0.428  -0.280  1.00  0.00           C  
HETATM   49  C30 UNL     1      -3.560   0.523   0.708  1.00  0.00           C  
HETATM   50  C31 UNL     1      -3.299   1.882   0.402  1.00  0.00           C  
HETATM   51  C32 UNL     1      -2.841   2.302  -0.822  1.00  0.00           C  
HETATM   52  O20 UNL     1      -2.597   3.661  -1.073  1.00  0.00           O  
HETATM   53  C33 UNL     1      -2.625   1.368  -1.793  1.00  0.00           C  
HETATM   54  O21 UNL     1      -2.162   1.704  -3.055  1.00  0.00           O  
HETATM   55  C34 UNL     1      -2.878   0.031  -1.512  1.00  0.00           C  
HETATM   56  O22 UNL     1      -2.648  -0.923  -2.520  1.00  0.00           O  
HETATM   57  H1  UNL     1      -2.053  -1.183   4.351  1.00  0.00           H  
HETATM   58  H2  UNL     1      -2.478   0.494   4.680  1.00  0.00           H  
HETATM   59  H3  UNL     1      -1.489   0.761   2.028  1.00  0.00           H  
HETATM   60  H4  UNL     1       5.523  -2.301   0.971  1.00  0.00           H  
HETATM   61  H5  UNL     1       7.271  -3.241  -0.368  1.00  0.00           H  
HETATM   62  H6  UNL     1       6.628   0.086  -3.769  1.00  0.00           H  
HETATM   63  H7  UNL     1       4.287   2.017  -2.947  1.00  0.00           H  
HETATM   64  H8  UNL     1       5.669   3.686  -0.757  1.00  0.00           H  
HETATM   65  H9  UNL     1       3.325   5.913  -0.909  1.00  0.00           H  
HETATM   66  H10 UNL     1       1.354   5.776  -0.880  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.037   2.498  -0.637  1.00  0.00           H  
HETATM   68  H12 UNL     1      -0.037  -1.411   3.539  1.00  0.00           H  
HETATM   69  H13 UNL     1      -3.428  -4.931   1.194  1.00  0.00           H  
HETATM   70  H14 UNL     1      -5.559  -6.209  -1.300  1.00  0.00           H  
HETATM   71  H15 UNL     1      -6.143  -4.832  -2.592  1.00  0.00           H  
HETATM   72  H16 UNL     1      -5.607  -1.650  -2.975  1.00  0.00           H  
HETATM   73  H17 UNL     1      -3.486   2.670   1.152  1.00  0.00           H  
HETATM   74  H18 UNL     1      -2.756   4.349  -0.352  1.00  0.00           H  
HETATM   75  H19 UNL     1      -1.977   2.697  -3.253  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.308  -0.612  -3.420  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   49
CONECT    3    4
CONECT    4    5   57   58
CONECT    5    6   35   59
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   34   34
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   21
CONECT   14   15   60
CONECT   15   16   17   17
CONECT   16   61
CONECT   17   18   19
CONECT   18   62
CONECT   19   20   21   21
CONECT   20   63
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24   25
CONECT   24   64
CONECT   25   26   27   27
CONECT   26   65
CONECT   27   28   29
CONECT   28   66
CONECT   29   30   30   67
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35
CONECT   35   36   68
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   47
CONECT   40   41   69
CONECT   41   42   43   43
CONECT   42   70
CONECT   43   44   45
CONECT   44   71
CONECT   45   46   47   47
CONECT   46   72
CONECT   47   48
CONECT   48   49   49   55
CONECT   49   50
CONECT   50   51   51   73
CONECT   51   52   53
CONECT   52   74
CONECT   53   54   55   55
CONECT   54   75
CONECT   55   56
CONECT   56   76
END

HMDB0030436
     RDKit          3D
Emblicanin B
 76 82  0  0  0  0  0  0  0  0999 V2000
   -5.1293    0.9502    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.3021    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.4704    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.1959    3.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.2309    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.0791    3.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    1.1677    3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    1.9628    3.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.2873    2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.2605    1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.6281    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -1.6455    2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -0.5921    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -1.5416    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -1.5714   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -2.5538   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -0.5943   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -0.6011   -3.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    0.3731   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    1.2701   -2.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.3651   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    1.4103   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    2.6647   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    2.8046   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    3.8056   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    5.0338   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    3.7141   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    4.8814   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    2.4900   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.2708   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    0.1622   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.0023   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -0.7853    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.5612    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -1.0634    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -1.9684    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -2.6578    1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -3.3566    2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -2.8185    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -4.1354    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -4.5525   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -5.8824   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -3.5701   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -3.9106   -2.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -2.2718   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -1.3851   -2.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -1.8689   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -0.4283   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.5227    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    1.8816    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    2.3016   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    3.6614   -1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.3678   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    1.7042   -3.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    0.0308   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -0.9231   -2.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -1.1829    4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    0.4940    4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    0.7607    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -2.3007    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707   -3.2406   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.0864   -3.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    2.0171   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    3.6861   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    5.9130   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    5.7763   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    2.4980   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -1.4114    3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282   -4.9311    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   -6.2087   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427   -4.8321   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066   -1.6496   -2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    2.6701    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    4.3495   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    2.6970   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -0.6116   -3.4199 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 11 13  1  0
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 17 18  1  0
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 27 28  1  0
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 49  2  1  0
 35  5  1  0
 47 39  1  0
 55 48  1  0
 34  9  2  0
 21 13  1  0
 30 22  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
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 16 61  1  0
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 24 64  1  0
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 35 68  1  0
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 44 71  1  0
 46 72  1  0
 50 73  1  0
 52 74  1  0
 54 75  1  0
 56 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Emblicanin b	MeSH

Chemical Formula

C₃₄H₂₀O₂₂

Average Molecular Weight

780.5094

Monoisotopic Molecular Weight

780.044622324

IUPAC Name

7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-2(19),5(10),6,8,11,13,15,26(31),27,29,32,34,36-tridecaene-4,17,20,25,38-pentone

Traditional Name

CAS Registry Number

180465-45-6

SMILES

OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2

InChI Identifier

InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2

InChI Key

JNSDMRUXOVAXNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Gallic acid or derivatives
Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.84 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.46	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.75	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	374.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	178.25 m³·mol⁻¹	ChemAxon
Polarizability	68.36 Å³	ChemAxon
Number of Rings	7	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+H]+	252.574	30932474
DeepCCS	[M-H]-	250.621	30932474
DeepCCS	[M-2H]-	284.273	30932474
DeepCCS	[M+Na]+	258.428	30932474
AllCCS	[M+H]+	249.1	32859911
AllCCS	[M+H-H2O]+	248.7	32859911
AllCCS	[M+NH4]+	249.4	32859911
AllCCS	[M+Na]+	249.4	32859911
AllCCS	[M-H]-	247.6	32859911
AllCCS	[M+Na-2H]-	249.7	32859911
AllCCS	[M+HCOO]-	252.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emblicanin B	OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2	8607.3	Standard polar	33892256
Emblicanin B	OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2	5589.9	Standard non polar	33892256
Emblicanin B	OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2	7508.5	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 - Emblicanin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin B 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 - Emblicanin B 10V, Positive-QTOF	splash10-001i-0000000900-43dc04d91d36811abbfc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 20V, Positive-QTOF	splash10-0w29-0000000900-23926296f9fd3da89ad0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 40V, Positive-QTOF	splash10-0m4y-0009000400-5dfc62c42c7c63791c59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 10V, Negative-QTOF	splash10-004i-0000000900-e3d841cd2b4ee8aff429	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 20V, Negative-QTOF	splash10-01t9-0000000900-8fef03f71f31fcdeddee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 40V, Negative-QTOF	splash10-05r4-0009000100-0bbfe0623418860b698f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 10V, Positive-QTOF	splash10-001i-0000000900-76d5b94b1d109fa2d8bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 20V, Positive-QTOF	splash10-001i-0000000900-d5897db55ae8020e1c82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 40V, Positive-QTOF	splash10-05di-0019608700-7a424f22264666af77bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 10V, Negative-QTOF	splash10-004i-0001000900-dd40be8a81392b734d0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 20V, Negative-QTOF	splash10-004i-0001000900-437701a8332871b1a57d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin B 40V, Negative-QTOF	splash10-00dl-0003006900-79ee1f1f577dbb4ea614	2021-09-24	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

FDB002300

KNApSAcK ID

Not Available

Chemspider ID

52085824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119058017

PDB ID

Not Available

ChEBI ID

176702

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Emblicanin B (HMDB0030436)

MOL for HMDB0030436 (Emblicanin B)

3D MOL for HMDB0030436 (Emblicanin B)

3D SDF for HMDB0030436 (Emblicanin B)

3D-SDF for HMDB0030436 (Emblicanin B)

PDB for HMDB0030436 (Emblicanin B)

3D PDB for HMDB0030436 (Emblicanin B)

SMILES for HMDB0030436 (Emblicanin B)

INCHI for HMDB0030436 (Emblicanin B)

Structure for HMDB0030436 (Emblicanin B)

3D Structure for HMDB0030436 (Emblicanin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra