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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:01:19 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039534

Secondary Accession Numbers

HMDB39534

Metabolite Identification

Common Name

Panaxydol chlorohydrin

Description

Panaxydol chlorohydrin 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. Thus, panaxydol chlorohydrin is considered to be a fatty alcohol. Panaxydol chlorohydrin 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 panaxydol chlorohydrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Panaxydol chlorohydrin.

Structure

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

HMDB0039534
     RDKit          3D
Panaxydol chlorohydrin
 45 44  0  0  0  0  0  0  0  0999 V2000
    8.3649    1.4205    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.3641    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739    0.5150   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208   -0.5032   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068    0.3511   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    0.2074   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0277   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.1309   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.3262   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.9497   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -2.1798    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.1322   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.1846   -1.3169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.1922   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    0.1410    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.4935    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599   -0.6753    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    0.4523    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255    1.3481    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    0.6187   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    1.3596    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361    2.3887    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375   -0.5868    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950    1.5189   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0732   -1.3235   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    0.7077   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.9269   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.3161    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -2.5506   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.6547    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    0.6655   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    0.8257    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.3417   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    1.2382    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.0145    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -1.5342    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -1.4706    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -1.2243    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    1.1107    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148    0.0288    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    1.9658    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    2.0894    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974    1.4144   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142    0.1394   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -0.0593   -1.0910 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
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
M  END


  Mrv0541 05061311122D          

 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  1  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>
HMDB0039534

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(Cl)C(O)CC#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H25ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h4,15-17,19-20H,2-3,5-7,10,13-14H2,1H3

> <INCHI_KEY>
PBNFQEYKZLUTLH-UHFFFAOYSA-N

> <FORMULA>
C17H25ClO2

> <MOLECULAR_WEIGHT>
296.832

> <EXACT_MASS>
296.154307751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80044814597673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-chloroheptadec-1-en-4,6-diyne-3,9-diol

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.704884665666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.869071024958163

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.159271722495053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3525123423443857

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
86.22959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
panaxydol chlorohydrine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039534
     RDKit          3D
Panaxydol chlorohydrin
 45 44  0  0  0  0  0  0  0  0999 V2000
    8.3649    1.4205    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.3641    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739    0.5150   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208   -0.5032   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068    0.3511   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    0.2074   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0277   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.1309   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.3262   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.9497   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -2.1798    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.1322   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.1846   -1.3169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.1922   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    0.1410    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.4935    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599   -0.6753    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    0.4523    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255    1.3481    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    0.6187   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    1.3596    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361    2.3887    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375   -0.5868    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950    1.5189   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0732   -1.3235   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    0.7077   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.9269   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.3161    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -2.5506   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.6547    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    0.6655   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    0.8257    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.3417   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    1.2382    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.0145    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -1.5342    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -1.4706    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -1.2243    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    1.1107    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148    0.0288    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    1.9658    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    2.0894    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974    1.4144   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142    0.1394   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -0.0593   -1.0910 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
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  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    HMDB0039534
HETATM    1  C1  UNL     1       8.365   1.421   1.010  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.398   0.364   0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.974   0.515  -1.206  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.621  -0.503  -1.924  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.507   0.351  -1.292  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.310   0.207  -1.345  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.904   0.028  -1.386  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.708  -0.131  -1.402  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.235  -0.326  -1.396  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.796  -0.950  -0.102  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.450  -2.180   0.009  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.706  -1.132  -0.000  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -1.284  -2.185  -1.317  1.00  0.00          CL  
HETATM   14  C11 UNL     1      -1.372   0.192  -0.031  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.896   0.141   0.059  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.329  -0.494   1.318  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.760  -0.675   1.595  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.688   0.452   1.704  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.925   1.348   0.557  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.434   0.619  -0.679  1.00  0.00           C  
HETATM   21  H1  UNL     1       8.665   1.360   2.052  1.00  0.00           H  
HETATM   22  H2  UNL     1       8.036   2.389   0.652  1.00  0.00           H  
HETATM   23  H3  UNL     1       8.738  -0.587   0.624  1.00  0.00           H  
HETATM   24  H4  UNL     1       8.195   1.519  -1.607  1.00  0.00           H  
HETATM   25  H5  UNL     1       8.073  -1.324  -1.899  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.785   0.708  -1.472  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.986  -0.927  -2.267  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.103  -0.316   0.754  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.689  -2.551  -0.878  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.935  -1.655   0.960  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.170   0.665  -1.035  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.033   0.826   0.792  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.309  -0.342  -0.844  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.173   1.238   0.097  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.783   0.015   2.163  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.865  -1.534   1.323  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.161  -1.471   0.893  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.821  -1.224   2.604  1.00  0.00           H  
HETATM   39  H19 UNL     1      -5.428   1.111   2.582  1.00  0.00           H  
HETATM   40  H20 UNL     1      -6.715   0.029   1.986  1.00  0.00           H  
HETATM   41  H21 UNL     1      -6.860   1.966   0.864  1.00  0.00           H  
HETATM   42  H22 UNL     1      -5.195   2.089   0.291  1.00  0.00           H  
HETATM   43  H23 UNL     1      -6.597   1.414  -1.451  1.00  0.00           H  
HETATM   44  H24 UNL     1      -7.414   0.139  -0.474  1.00  0.00           H  
HETATM   45  H25 UNL     1      -5.681  -0.059  -1.091  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    5   24
CONECT    4   25
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   26   27
CONECT   10   11   12   28
CONECT   11   29
CONECT   12   13   14   30
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   17   35   36
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   43   44   45
END

HMDB0039534
     RDKit          3D
Panaxydol chlorohydrin
 45 44  0  0  0  0  0  0  0  0999 V2000
    8.3649    1.4205    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.3641    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739    0.5150   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208   -0.5032   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068    0.3511   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    0.2074   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0277   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.1309   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.3262   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.9497   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -2.1798    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.1322   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.1846   -1.3169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.1922   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    0.1410    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.4935    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599   -0.6753    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    0.4523    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255    1.3481    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    0.6187   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    1.3596    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361    2.3887    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375   -0.5868    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950    1.5189   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0732   -1.3235   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    0.7077   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.9269   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.3161    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -2.5506   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.6547    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    0.6655   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    0.8257    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -0.3417   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    1.2382    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.0145    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -1.5342    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610   -1.4706    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -1.2243    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    1.1107    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148    0.0288    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    1.9658    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    2.0894    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974    1.4144   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142    0.1394   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -0.0593   -1.0910 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
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-chloro-1-Heptadecene-4,6-diyne-3,9-diol	HMDB
10-chloro-3,9-Dihydroxyheptadec-1-en-4,6-diyne	HMDB, MeSH
Panaxydol chlorohydrin	MeSH

Chemical Formula

C₁₇H₂₅ClO₂

Average Molecular Weight

296.832

Monoisotopic Molecular Weight

296.154307751

IUPAC Name

10-chloroheptadec-1-en-4,6-diyne-3,9-diol

Traditional Name

panaxydol chlorohydrine

CAS Registry Number

111103-92-5

SMILES

CCCCCCCC(Cl)C(O)CC#CC#CC(O)C=C

InChI Identifier

InChI=1S/C17H25ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h4,15-17,19-20H,2-3,5-7,10,13-14H2,1H3

InChI Key

PBNFQEYKZLUTLH-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

Fatty alcohols (LMFA05000037 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039534)

Cellular substructure

Membrane (HMDB: HMDB0039534)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039534)

Source

Exogenous

Food

Food (HMDB: HMDB0039534)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039534)

Not Available

Nutrient (HMDB: HMDB0039534)

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	0.0072 g/L	ALOGPS
logP	4.77	ALOGPS
logP	4.7	ChemAxon
logS	-4.6	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	86.23 m³·mol⁻¹	ChemAxon
Polarizability	34.8 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]+	168.733	30932474
DeepCCS	[M-H]-	166.318	30932474
DeepCCS	[M-2H]-	199.979	30932474
DeepCCS	[M+Na]+	176.387	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.3	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaxydol chlorohydrin	CCCCCCCC(Cl)C(O)CC#CC#CC(O)C=C	3600.0	Standard polar	33892256
Panaxydol chlorohydrin	CCCCCCCC(Cl)C(O)CC#CC#CC(O)C=C	2278.4	Standard non polar	33892256
Panaxydol chlorohydrin	CCCCCCCC(Cl)C(O)CC#CC#CC(O)C=C	2354.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaxydol chlorohydrin,1TMS,isomer #1	C=CC(O)C#CC#CCC(O[Si](C)(C)C)C(Cl)CCCCCCC	2302.1	Semi standard non polar	33892256
Panaxydol chlorohydrin,1TMS,isomer #2	C=CC(C#CC#CCC(O)C(Cl)CCCCCCC)O[Si](C)(C)C	2349.9	Semi standard non polar	33892256
Panaxydol chlorohydrin,2TMS,isomer #1	C=CC(C#CC#CCC(O[Si](C)(C)C)C(Cl)CCCCCCC)O[Si](C)(C)C	2410.9	Semi standard non polar	33892256
Panaxydol chlorohydrin,1TBDMS,isomer #1	C=CC(O)C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(Cl)CCCCCCC	2556.0	Semi standard non polar	33892256
Panaxydol chlorohydrin,1TBDMS,isomer #2	C=CC(C#CC#CCC(O)C(Cl)CCCCCCC)O[Si](C)(C)C(C)(C)C	2576.6	Semi standard non polar	33892256
Panaxydol chlorohydrin,2TBDMS,isomer #1	C=CC(C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(Cl)CCCCCCC)O[Si](C)(C)C(C)(C)C	2855.4	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 - Panaxydol chlorohydrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-7930000000-4f63436bf994c04c9906	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxydol chlorohydrin GC-MS (2 TMS) - 70eV, Positive	splash10-004r-9010300000-22ba6af05892013de724	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxydol chlorohydrin 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 - Panaxydol chlorohydrin 10V, Positive-QTOF	splash10-002b-0390000000-e77cff2a55a44902bbe9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 20V, Positive-QTOF	splash10-05ot-6790000000-162491903f9fb65d78a5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 40V, Positive-QTOF	splash10-0udl-9300000000-3f490d37779410cba8fe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 10V, Negative-QTOF	splash10-0002-0390000000-d5237df700aeb01fac9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 20V, Negative-QTOF	splash10-004j-2980000000-af1c6be177efea1e229d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 40V, Negative-QTOF	splash10-0005-5900000000-b5fe2e05bb2a7af5914d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 10V, Positive-QTOF	splash10-002b-0190000000-92cc346fc638c52ba795	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 20V, Positive-QTOF	splash10-0v7j-7980000000-6803f5a088090e271f51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 40V, Positive-QTOF	splash10-0hhc-8900000000-b1bba887737f90e4d26f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 10V, Negative-QTOF	splash10-0002-3190000000-48de7eccbc98f2563f13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 20V, Negative-QTOF	splash10-000t-6960000000-0bbfd2195e2ebf9fead2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxydol chlorohydrin 40V, Negative-QTOF	splash10-00lr-7900000000-5971308cfde8eb41f532	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

FDB019150

KNApSAcK ID

Not Available

Chemspider ID

115572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130664

PDB ID

Not Available

ChEBI ID

Not Available

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 Panaxydol chlorohydrin (HMDB0039534)

MOL for HMDB0039534 (Panaxydol chlorohydrin)

3D MOL for HMDB0039534 (Panaxydol chlorohydrin)

3D SDF for HMDB0039534 (Panaxydol chlorohydrin)

3D-SDF for HMDB0039534 (Panaxydol chlorohydrin)

PDB for HMDB0039534 (Panaxydol chlorohydrin)

3D PDB for HMDB0039534 (Panaxydol chlorohydrin)

SMILES for HMDB0039534 (Panaxydol chlorohydrin)

INCHI for HMDB0039534 (Panaxydol chlorohydrin)

Structure for HMDB0039534 (Panaxydol chlorohydrin)

3D Structure for HMDB0039534 (Panaxydol chlorohydrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra