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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:30:03 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039134

Secondary Accession Numbers

HMDB39134

Metabolite Identification

Common Name

Ginsenoyne B

Description

Ginsenoyne B belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. Ginsenoyne B has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make ginsenoyne b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ginsenoyne B.

Structure

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

HMDB0039134
     RDKit          3D
Ginsenoyne B
 43 42  0  0  0  0  0  0  0  0999 V2000
   -5.5720    1.3731   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    0.8740   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -0.1408    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.4878    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -1.6741    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.9542    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.2800   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.6135   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -1.1645   -3.5963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.5289   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.1117   -2.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.4271   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.3681    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.3410    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.3325    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    0.3456    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    0.3839    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    0.3840    2.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    1.6358    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    2.7516    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    2.1133   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    1.0323   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.2660   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    0.2948    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5169   -0.2272    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -2.2361    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.8828   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -2.7902    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -1.3616    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.0723    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.4177    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -2.4200   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2392   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.4954   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.4689   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -0.6461   -3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.2416    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    1.4802   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818   -0.5228    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.3362    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.6248   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    2.7411    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    3.7025    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
M  END


  Mrv0541 05061310522D          

 20 19  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  3  0  0  0  0
 12  9  3  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039134

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C=C)C#CC#CCC(O)C(Cl)CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2

> <INCHI_KEY>
MORPELUWUARUFU-UHFFFAOYSA-N

> <FORMULA>
C17H23ClO2

> <MOLECULAR_WEIGHT>
294.816

> <EXACT_MASS>
294.138657687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.96701446151681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.400896679333332

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.869071023873271

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.159271722101508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.352512342991057

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
86.27369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039134
     RDKit          3D
Ginsenoyne B
 43 42  0  0  0  0  0  0  0  0999 V2000
   -5.5720    1.3731   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    0.8740   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -0.1408    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.4878    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -1.6741    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.9542    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.2800   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.6135   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -1.1645   -3.5963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.5289   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.1117   -2.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.4271   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.3681    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.3410    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.3325    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    0.3456    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    0.3839    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    0.3840    2.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    1.6358    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    2.7516    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    2.1133   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    1.0323   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.2660   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    0.2948    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5169   -0.2272    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -2.2361    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.8828   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -2.7902    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -1.3616    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.0723    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.4177    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -2.4200   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2392   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.4954   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.4689   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -0.6461   -3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.2416    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    1.4802   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818   -0.5228    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.3362    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.6248   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    2.7411    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    3.7025    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  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       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.475  -0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.142  -0.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.807  -2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.141  -1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.474  -0.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.808  -0.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.806  -3.231   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      16.472  -5.541   0.000  0.00  0.00          Cl+0
HETATM   19  O   UNK     0      25.808   1.389   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.806  -1.691   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   15                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15    4   12   19                                                  
CONECT   16   13   17   18                                                  
CONECT   17   14   16   20                                                  
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0039134
HETATM    1  C1  UNL     1      -5.572   1.373  -1.334  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.797   0.874  -0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.413  -0.141   0.535  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.840  -1.488   0.536  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.481  -1.674   1.041  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.346  -0.954   0.366  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.265  -1.280  -1.071  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.248  -0.613  -1.868  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -1.318  -1.165  -3.596  1.00  0.00          CL  
HETATM   10  C9  UNL     1       0.133  -0.529  -1.409  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.845   0.112  -2.545  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.432   0.427  -0.267  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.905   0.368   0.024  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.087   0.341   0.251  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.476   0.333   0.509  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.663   0.346   0.725  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.112   0.384   0.976  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.261   0.384   2.369  1.00  0.00           O  
HETATM   19  C16 UNL     1       7.622   1.636   0.386  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.591   2.752   1.072  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.140   2.113  -1.972  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.571   1.032  -1.474  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.817   1.266  -0.231  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.417   0.295   1.588  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.517  -0.227   0.313  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.558  -2.236   1.035  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.863  -1.883  -0.541  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.230  -2.790   1.083  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.394  -1.362   2.141  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.298   0.072   0.696  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.371  -1.418   0.860  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.061  -2.420  -1.113  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.293  -1.239  -1.569  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.591   0.495  -1.980  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.660  -1.469  -1.218  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.848  -0.646  -3.188  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.042   0.242   0.669  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.210   1.480  -0.616  1.00  0.00           H  
HETATM   39  H19 UNL     1       7.582  -0.523   0.524  1.00  0.00           H  
HETATM   40  H20 UNL     1       7.860  -0.336   2.655  1.00  0.00           H  
HETATM   41  H21 UNL     1       8.020   1.625  -0.611  1.00  0.00           H  
HETATM   42  H22 UNL     1       7.186   2.741   2.074  1.00  0.00           H  
HETATM   43  H23 UNL     1       7.949   3.703   0.697  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   10   34
CONECT   10   11   12   35
CONECT   11   36
CONECT   12   13   37   38
CONECT   13   14   14   14
CONECT   14   15
CONECT   15   16   16   16
CONECT   16   17
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   20   41
CONECT   20   42   43
END

HMDB0039134
     RDKit          3D
Ginsenoyne B
 43 42  0  0  0  0  0  0  0  0999 V2000
   -5.5720    1.3731   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    0.8740   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -0.1408    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.4878    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -1.6741    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.9542    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.2800   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.6135   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -1.1645   -3.5963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.5289   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.1117   -2.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.4271   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.3681    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.3410    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.3325    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    0.3456    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    0.3839    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    0.3840    2.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    1.6358    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    2.7516    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    2.1133   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    1.0323   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.2660   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    0.2948    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5169   -0.2272    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -2.2361    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.8828   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -2.7902    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -1.3616    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.0723    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.4177    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -2.4200   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2392   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.4954   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.4689   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -0.6461   -3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.2416    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    1.4802   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818   -0.5228    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.3362    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.6248   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    2.7411    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    3.7025    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₃ClO₂

Average Molecular Weight

294.816

Monoisotopic Molecular Weight

294.138657687

IUPAC Name

10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol

Traditional Name

10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol

CAS Registry Number

139035-29-3

SMILES

OC(C=C)C#CC#CCC(O)C(Cl)CCCCCC=C

InChI Identifier

InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2

InChI Key

MORPELUWUARUFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

Secondary alcohol
Chlorohydrin
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039134)

Cellular substructure

Membrane (HMDB: HMDB0039134)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039134)

Source

Exogenous

Food

Food (HMDB: HMDB0039134)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039134)

Not Available

Nutrient (HMDB: HMDB0039134)

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	0.67 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	0.0089 g/L	ALOGPS
logP	4.16	ALOGPS
logP	4.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	86.27 m³·mol⁻¹	ChemAxon
Polarizability	33.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	163.387	30932474
DeepCCS	[M-H]-	161.029	30932474
DeepCCS	[M-2H]-	194.652	30932474
DeepCCS	[M+Na]+	169.712	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.9	32859911
AllCCS	[M+Na]+	181.8	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	175.1	32859911
AllCCS	[M+HCOO]-	176.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoyne B	OC(C=C)C#CC#CCC(O)C(Cl)CCCCCC=C	3601.2	Standard polar	33892256
Ginsenoyne B	OC(C=C)C#CC#CCC(O)C(Cl)CCCCCC=C	2279.9	Standard non polar	33892256
Ginsenoyne B	OC(C=C)C#CC#CCC(O)C(Cl)CCCCCC=C	2364.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoyne B,1TMS,isomer #1	C=CCCCCCC(Cl)C(O)CC#CC#CC(C=C)O[Si](C)(C)C	2325.8	Semi standard non polar	33892256
Ginsenoyne B,1TMS,isomer #2	C=CCCCCCC(Cl)C(CC#CC#CC(O)C=C)O[Si](C)(C)C	2263.1	Semi standard non polar	33892256
Ginsenoyne B,2TMS,isomer #1	C=CCCCCCC(Cl)C(CC#CC#CC(C=C)O[Si](C)(C)C)O[Si](C)(C)C	2373.8	Semi standard non polar	33892256
Ginsenoyne B,1TBDMS,isomer #1	C=CCCCCCC(Cl)C(O)CC#CC#CC(C=C)O[Si](C)(C)C(C)(C)C	2540.6	Semi standard non polar	33892256
Ginsenoyne B,1TBDMS,isomer #2	C=CCCCCCC(Cl)C(CC#CC#CC(O)C=C)O[Si](C)(C)C(C)(C)C	2505.8	Semi standard non polar	33892256
Ginsenoyne B,2TBDMS,isomer #1	C=CCCCCCC(Cl)C(CC#CC#CC(C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2814.3	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 - Ginsenoyne B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0563-9550000000-798b920c58863f8adc1a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoyne B GC-MS (2 TMS) - 70eV, Positive	splash10-002f-9141300000-681a5acd0e9a76202ec2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoyne B 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 - Ginsenoyne B 10V, Positive-QTOF	splash10-002b-0390000000-94ba7ea254952dd27fba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 20V, Positive-QTOF	splash10-0691-6970000000-a14c27b33887bc8b13d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 40V, Positive-QTOF	splash10-0uyj-9400000000-79426f65ff861c2c2399	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 10V, Negative-QTOF	splash10-0006-0390000000-5c1429859fc632ce94b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 20V, Negative-QTOF	splash10-05vo-1980000000-c644eba72188cd82c8ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 40V, Negative-QTOF	splash10-0006-6900000000-2570f078ffe73d428481	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 10V, Negative-QTOF	splash10-0006-1090000000-1e9608e6c52c1b996c57	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 20V, Negative-QTOF	splash10-0uel-2290000000-0d96678ca227fa3b344a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 40V, Negative-QTOF	splash10-00l6-9720000000-e4440275cde08e89b474	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 10V, Positive-QTOF	splash10-002b-2190000000-bda4e839df46437695ae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 20V, Positive-QTOF	splash10-066r-7950000000-1355ae9f465ee6cbef69	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne B 40V, Positive-QTOF	splash10-0536-9600000000-85e9440b6cb768487042	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

FDB018652

KNApSAcK ID

Not Available

Chemspider ID

4476451

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317633

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874551

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 Ginsenoyne B (HMDB0039134)

MOL for HMDB0039134 (Ginsenoyne B)

3D MOL for HMDB0039134 (Ginsenoyne B)

3D SDF for HMDB0039134 (Ginsenoyne B)

3D-SDF for HMDB0039134 (Ginsenoyne B)

PDB for HMDB0039134 (Ginsenoyne B)

3D PDB for HMDB0039134 (Ginsenoyne B)

SMILES for HMDB0039134 (Ginsenoyne B)

INCHI for HMDB0039134 (Ginsenoyne B)

Structure for HMDB0039134 (Ginsenoyne B)

3D Structure for HMDB0039134 (Ginsenoyne B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra