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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:30 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029913

Secondary Accession Numbers

HMDB29913

Metabolite Identification

Common Name

Gynocardin

Description

Gynocardin belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Gynocardin has been detected, but not quantified in, fruits and rowals (Pangium edule). This could make gynocardin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gynocardin.

Structure

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

HMDB0029913
     RDKit          3D
Gynocardin
 38 39  0  0  0  0  0  0  0  0999 V2000
    1.7168    0.8083    2.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.3176    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.2919    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.0567   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.2802   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -0.8616    0.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.3594    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.2355    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -0.7841    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.3386   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.5151    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.1402   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.5361   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -0.3728   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.4582   -2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.1448    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.3904    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    1.0162   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.6230   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    0.6997   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.0105   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    0.7688    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    0.6788    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3066    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.2356    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.1268    3.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -1.3761   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    1.3300   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.2378   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.8326   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.3977   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.1376   -3.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.1958    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -0.7001    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.6098    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    2.6045   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    1.5863   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.9598   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 14  5  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END


  Mrv0541 05061304542D          

 21 22  0  0  0  0            999 V2000
    0.1956    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    6.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    5.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    5.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    5.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    5.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  3  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029913

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2

> <INCHI_KEY>
HASDUOHKNMHNJA-UHFFFAOYSA-N

> <FORMULA>
C12H17NO8

> <MOLECULAR_WEIGHT>
303.2653

> <EXACT_MASS>
303.095416525

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.137754831024456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.3705454743333334

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.50446347350768

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.950779538690492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810844050288408

> <JCHEM_POLAR_SURFACE_AREA>
163.63

> <JCHEM_REFRACTIVITY>
65.72309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029913
     RDKit          3D
Gynocardin
 38 39  0  0  0  0  0  0  0  0999 V2000
    1.7168    0.8083    2.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.3176    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.2919    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.0567   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.2802   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -0.8616    0.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.3594    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.2355    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -0.7841    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.3386   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.5151    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.1402   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.5361   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -0.3728   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.4582   -2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.1448    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.3904    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    1.0162   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.6230   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    0.6997   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.0105   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    0.7688    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    0.6788    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3066    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.2356    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.1268    3.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -1.3761   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    1.3300   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.2378   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.8326   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.3977   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.1376   -3.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.1958    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -0.7001    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.6098    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    2.6045   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    1.5863   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.9598   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 14  5  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END

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       0.365   4.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.841   6.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.529  11.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.626   8.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.175   4.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.023  11.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.008  12.714   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.514  12.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.990  10.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.651   6.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.959   9.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.405   7.176   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.656   9.465   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       3.560  10.745   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.080   3.560   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.468  14.179   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.544  13.539   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.496  10.609   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.115   6.747   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.547  10.105   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.435   8.320   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   12                                                       
CONECT    3    6   14                                                       
CONECT    4   12   13                                                       
CONECT    5    1   10   15                                                  
CONECT    6    3    7   20                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   11   18                                                  
CONECT   10    5   12   19                                                  
CONECT   11    9   20   21                                                  
CONECT   12    2    4   10   21                                             
CONECT   13    4                                                            
CONECT   14    3                                                            
CONECT   15    5                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20    6   11                                                       
CONECT   21   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0029913
HETATM    1  N1  UNL     1       1.717   0.808   2.690  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.855   0.318   1.649  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.009  -0.292   0.323  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.934  -1.057  -0.032  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.248  -0.280  -0.014  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.017  -0.862   0.998  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.276  -0.359   1.136  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.024  -1.236   2.120  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.326  -0.784   2.315  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.072  -0.339  -0.141  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.178   0.515   0.034  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.307   0.140  -1.320  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.326   1.536  -1.453  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.907  -0.373  -1.356  1.00  0.00           C  
HETATM   15  O6  UNL     1      -0.204   0.458  -2.251  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.257  -1.145   0.453  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.317  -0.390   0.218  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.882   1.016  -0.088  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.675   1.623  -1.032  1.00  0.00           O  
HETATM   20  C12 UNL     1       2.491   0.700  -0.691  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.784  -0.010  -1.861  1.00  0.00           O  
HETATM   22  H1  UNL     1      -0.052   0.769   0.253  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.305   0.679   1.561  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.005  -2.307   1.794  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.540  -1.236   3.127  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.372  -0.127   3.074  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.440  -1.376  -0.308  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.100   1.330  -0.532  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.847  -0.238  -2.239  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.454   1.833  -1.753  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.846  -1.398  -1.779  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.469   0.138  -3.159  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.274  -2.196   0.698  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.343  -0.700   0.234  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.697   1.610   0.807  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.677   2.604  -0.847  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.883   1.586  -0.829  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.518  -0.960  -1.801  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   16   20
CONECT    4    5
CONECT    5    6   14   22
CONECT    6    7
CONECT    7    8   10   23
CONECT    8    9   24   25
CONECT    9   26
CONECT   10   11   12   27
CONECT   11   28
CONECT   12   13   14   29
CONECT   13   30
CONECT   14   15   31
CONECT   15   32
CONECT   16   17   17   33
CONECT   17   18   34
CONECT   18   19   20   35
CONECT   19   36
CONECT   20   21   37
CONECT   21   38
END

HMDB0029913
     RDKit          3D
Gynocardin
 38 39  0  0  0  0  0  0  0  0999 V2000
    1.7168    0.8083    2.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.3176    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.2919    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.0567   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.2802   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -0.8616    0.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.3594    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.2355    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -0.7841    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.3386   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.5151    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.1402   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.5361   -1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -0.3728   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.4582   -2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.1448    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.3904    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    1.0162   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.6230   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    0.6997   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.0105   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    0.7688    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    0.6788    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.3066    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.2356    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.1268    3.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -1.3761   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    1.3300   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.2378   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.8326   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.3977   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.1376   -3.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.1958    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -0.7001    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.6098    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    2.6045   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    1.5863   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.9598   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 14  5  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(b-D-Glucopyranosyloxy)-4,5-dihydroxy-2-cyclopentene-1-carbonitrile, 8ci	HMDB
KCS-5CA	HMDB

Chemical Formula

C₁₂H₁₇NO₈

Average Molecular Weight

303.2653

Monoisotopic Molecular Weight

303.095416525

IUPAC Name

4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile

Traditional Name

4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile

CAS Registry Number

14332-17-3

SMILES

OCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2

InChI Key

HASDUOHKNMHNJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Nitrile
Carbonitrile
Acetal
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029913)
Cytoplasm (HMDB: HMDB0029913)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029913)

Source

Endogenous

Endogenous (HMDB: HMDB0029913)

Plant

Plant (HMDB: HMDB0029913)

Exogenous

Food

Food (HMDB: HMDB0029913)

Herb and spice

Other seed

Rowal (FooDB: FOOD00545)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 - 166 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	88.3 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.4	ChemAxon
logS	-0.54	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	163.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.72 m³·mol⁻¹	ChemAxon
Polarizability	28.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	172.119	31661259
DarkChem	[M-H]-	168.244	31661259
DeepCCS	[M+H]+	162.998	30932474
DeepCCS	[M-H]-	160.64	30932474
DeepCCS	[M-2H]-	193.526	30932474
DeepCCS	[M+Na]+	169.092	30932474
AllCCS	[M+H]+	169.1	32859911
AllCCS	[M+H-H2O]+	165.8	32859911
AllCCS	[M+NH4]+	172.1	32859911
AllCCS	[M+Na]+	172.9	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	164.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gynocardin	OCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O	2791.0	Standard polar	33892256
Gynocardin	OCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O	2707.7	Standard non polar	33892256
Gynocardin	OCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O	2659.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gynocardin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O)C1O	2660.1	Semi standard non polar	33892256
Gynocardin,1TMS,isomer #2	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O)C1O	2663.7	Semi standard non polar	33892256
Gynocardin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C=CC1(C#N)OC1OC(CO)C(O)C(O)C1O	2674.3	Semi standard non polar	33892256
Gynocardin,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O)OC(CO)C(O)C1O	2643.4	Semi standard non polar	33892256
Gynocardin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2(C#N)C=CC(O)C2O)C1O	2627.2	Semi standard non polar	33892256
Gynocardin,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O)C1O	2641.7	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2676.7	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C1O	2681.8	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C1O	2677.0	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #12	C[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	2689.1	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C1O	2640.0	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	2643.4	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O)C1O[Si](C)(C)C	2642.4	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2689.9	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2666.9	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2658.3	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2673.0	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #6	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1O	2672.2	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #7	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O	2665.9	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #8	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O	2679.2	Semi standard non polar	33892256
Gynocardin,2TMS,isomer #9	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C	2683.4	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2660.6	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2640.8	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #11	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	2648.2	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #12	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	2658.5	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #13	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1O[Si](C)(C)C	2667.9	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #14	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2651.7	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #15	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	2656.5	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #16	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2675.3	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2666.1	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2655.4	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #19	C[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	2655.2	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2651.4	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2644.8	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2639.3	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2654.9	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2661.0	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2641.7	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2663.5	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2636.1	Semi standard non polar	33892256
Gynocardin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2642.3	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2608.3	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2594.4	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #11	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2610.3	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #12	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	2616.0	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #13	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2636.1	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #14	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2611.1	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2624.8	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2589.9	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2602.0	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2582.8	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2588.1	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2587.5	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2591.6	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2601.5	Semi standard non polar	33892256
Gynocardin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2604.0	Semi standard non polar	33892256
Gynocardin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2489.0	Semi standard non polar	33892256
Gynocardin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2499.1	Semi standard non polar	33892256
Gynocardin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2495.7	Semi standard non polar	33892256
Gynocardin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2491.0	Semi standard non polar	33892256
Gynocardin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2523.8	Semi standard non polar	33892256
Gynocardin,5TMS,isomer #6	C[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2508.4	Semi standard non polar	33892256
Gynocardin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2436.2	Semi standard non polar	33892256
Gynocardin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O)C1O	2880.2	Semi standard non polar	33892256
Gynocardin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O)C1O	2909.7	Semi standard non polar	33892256
Gynocardin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C=CC1(C#N)OC1OC(CO)C(O)C(O)C1O	2909.2	Semi standard non polar	33892256
Gynocardin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O)OC(CO)C(O)C1O	2885.0	Semi standard non polar	33892256
Gynocardin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2(C#N)C=CC(O)C2O)C1O	2881.6	Semi standard non polar	33892256
Gynocardin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O)C1O	2884.1	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3131.6	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3139.6	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C1O	3144.4	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	3137.4	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3097.7	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3102.4	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3101.4	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3128.2	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3092.9	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3101.8	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3106.5	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3140.7	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3147.5	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3140.9	Semi standard non polar	33892256
Gynocardin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3160.1	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3323.4	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3266.4	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3314.8	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3308.6	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3343.0	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3312.0	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	3338.5	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3335.6	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3302.0	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3306.9	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3303.7	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3298.3	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3247.8	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3308.7	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3305.7	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3298.7	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3307.0	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3307.9	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3250.9	Semi standard non polar	33892256
Gynocardin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3250.4	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3438.6	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3366.8	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3401.5	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	3444.9	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3440.2	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3444.0	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3391.9	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3463.3	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3453.5	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3420.6	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3426.2	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3432.2	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3412.5	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3416.6	Semi standard non polar	33892256
Gynocardin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3425.7	Semi standard non polar	33892256
Gynocardin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3551.3	Semi standard non polar	33892256
Gynocardin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3550.4	Semi standard non polar	33892256
Gynocardin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3554.3	Semi standard non polar	33892256
Gynocardin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3527.4	Semi standard non polar	33892256
Gynocardin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2(C#N)C=CC(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3516.4	Semi standard non polar	33892256
Gynocardin,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C=CC(C#N)(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3523.3	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 - Gynocardin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-9580000000-b3c2d428a65c91432a5f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gynocardin GC-MS (5 TMS) - 70eV, Positive	splash10-0002-1332049000-c2bb403b7c9186c509f7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gynocardin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Gynocardin 10V, Positive-QTOF	splash10-0fdo-0933000000-bee1eee4673c2682a00d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 20V, Positive-QTOF	splash10-006x-0900000000-80118c1d087bf356201f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 40V, Positive-QTOF	splash10-00dl-3900000000-7ef473d09f069b70a57d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 10V, Negative-QTOF	splash10-0udl-1926000000-29fca8fc52e4a5d8e171	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 20V, Negative-QTOF	splash10-0006-1910000000-fa5aec934acce06050cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 40V, Negative-QTOF	splash10-0006-5900000000-486fa0dc5b4eb72e318f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 10V, Negative-QTOF	splash10-0udi-0239000000-03339f6312f0d3af0a59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 20V, Negative-QTOF	splash10-0pi0-3941000000-1375d566f8532146bb46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 40V, Negative-QTOF	splash10-06z3-5900000000-cc359bc0177331618d04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 10V, Positive-QTOF	splash10-0udi-0946000000-fb1ae9d91305cee260f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 20V, Positive-QTOF	splash10-0229-1910000000-1246a45b1e1ccdf015dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gynocardin 40V, Positive-QTOF	splash10-0adi-9860000000-4fd0b291297d90f1ce99	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122812

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812211

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 Gynocardin (HMDB0029913)

MOL for HMDB0029913 (Gynocardin)

3D MOL for HMDB0029913 (Gynocardin)

3D SDF for HMDB0029913 (Gynocardin)

3D-SDF for HMDB0029913 (Gynocardin)

PDB for HMDB0029913 (Gynocardin)

3D PDB for HMDB0029913 (Gynocardin)

SMILES for HMDB0029913 (Gynocardin)

INCHI for HMDB0029913 (Gynocardin)

Structure for HMDB0029913 (Gynocardin)

3D Structure for HMDB0029913 (Gynocardin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra