Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:08 UTC

Update Date

2022-03-07 02:53:26 UTC

HMDB ID

HMDB0032676

Secondary Accession Numbers

HMDB32676

Metabolite Identification

Common Name

Chloropanaxydiol

Description

Chloropanaxydiol, also known as CEHD, 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. Based on a literature review very few articles have been published on Chloropanaxydiol.

Structure

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

HMDB0032676
     RDKit          3D
Chloropanaxydiol
 46 46  0  0  0  0  0  0  0  0999 V2000
    4.9848   -2.1222   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.8890   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    0.3753   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    0.4840   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    0.5415   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    1.7260   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.6373    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.7529    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    2.8219    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    2.3721    2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.9368    2.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.3617    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -0.0954    1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -0.6210    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.0686    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989   -1.6259    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -2.9014   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.7180   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -0.6049   -1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2405   -1.2510   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1338   -2.8844   -2.0079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -2.9299   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -2.4653   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.8476   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -0.9848    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -0.8260    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.2377   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    1.2495   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    1.3660   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.4025   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.3684   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    0.6373   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.7646    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.6876   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    0.6702    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.6842   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    3.7614    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    3.1272    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.2878    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    0.9267    3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -1.6552    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -3.5050    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134    0.2675   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -1.1793   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741   -1.1737   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151   -0.5573   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

  Mrv0541 05061306372D          

 21 21  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -7.9184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -6.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  3  0  0  0  0
 10  7  3  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032676

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC(O)C(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3

> <INCHI_KEY>
BPRJTLAULHNDLP-UHFFFAOYSA-N

> <FORMULA>
C17H25ClO3

> <MOLECULAR_WEIGHT>
312.832

> <EXACT_MASS>
312.149222373

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.698039818648404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.8149014606666656

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.951873880013085

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.282355857961928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833313976939426

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
85.8116

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032676
     RDKit          3D
Chloropanaxydiol
 46 46  0  0  0  0  0  0  0  0999 V2000
    4.9848   -2.1222   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.8890   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    0.3753   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    0.4840   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    0.5415   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    1.7260   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.6373    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.7529    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    2.8219    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    2.3721    2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.9368    2.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.3617    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -0.0954    1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -0.6210    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.0686    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989   -1.6259    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -2.9014   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.7180   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -0.6049   -1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2405   -1.2510   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1338   -2.8844   -2.0079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -2.9299   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -2.4653   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.8476   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -0.9848    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -0.8260    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.2377   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    1.2495   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    1.3660   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.4025   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.3684   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    0.6373   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.7646    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.6876   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    0.6702    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.6842   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    3.7614    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    3.1272    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.2878    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    0.9267    3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -1.6552    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -3.5050    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134    0.2675   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -1.1793   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741   -1.1737   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151   -0.5573   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.152  -7.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.152  -8.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.152  -5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.152 -10.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.152  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.486 -14.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.152 -11.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.486 -12.471   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.818  -3.231   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       6.819 -14.781   0.000  0.00  0.00          Cl+0
HETATM   19  O   UNK     0       2.818 -12.471   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.819 -11.701   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.048  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   14                                                       
CONECT   11    8   16                                                       
CONECT   12    9   17                                                       
CONECT   13   15   18                                                       
CONECT   14   10   15   19                                                  
CONECT   15   13   14   20                                                  
CONECT   16   11   17   21                                                  
CONECT   17   12   16   21                                                  
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0032676
HETATM    1  C1  UNL     1       4.985  -2.122  -0.986  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.946  -0.889  -0.124  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.130   0.375  -0.944  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.048   0.484  -1.955  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.665   0.542  -1.370  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.473   1.726  -0.448  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.037   1.637   0.053  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.696   2.753   0.985  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.577   2.822   1.537  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.538   2.372   2.410  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.307   0.937   2.817  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.909   0.362   2.241  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.915  -0.095   1.754  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.108  -0.621   1.200  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.132  -1.069   0.746  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.399  -1.626   0.209  1.00  0.00           C  
HETATM   17  O2  UNL     1      -5.126  -2.901  -0.215  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.921  -0.718  -0.880  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.999  -0.605  -1.903  1.00  0.00           O  
HETATM   20  C17 UNL     1      -7.240  -1.251  -1.354  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -7.134  -2.884  -2.008  1.00  0.00          CL  
HETATM   22  H1  UNL     1       5.509  -2.930  -0.474  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.941  -2.465  -1.217  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.486  -1.848  -1.958  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.752  -0.985   0.640  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.975  -0.826   0.403  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.095   0.238  -1.514  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.275   1.249  -0.315  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.161   1.366  -2.616  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.079  -0.403  -2.624  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.395  -0.368  -0.796  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.895   0.637  -2.162  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.201   1.765   0.369  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.512   2.688  -1.040  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.887   0.670   0.543  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.381   1.684  -0.854  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.138   3.761   0.822  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.621   3.127   3.219  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.158   0.288   2.515  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.184   0.927   3.936  1.00  0.00           H  
HETATM   41  H20 UNL     1      -6.176  -1.655   0.998  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.832  -3.505   0.093  1.00  0.00           H  
HETATM   43  H22 UNL     1      -6.113   0.268  -0.406  1.00  0.00           H  
HETATM   44  H23 UNL     1      -5.301  -1.179  -2.649  1.00  0.00           H  
HETATM   45  H24 UNL     1      -7.974  -1.174  -0.520  1.00  0.00           H  
HETATM   46  H25 UNL     1      -7.615  -0.557  -2.142  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   10   37
CONECT    9   10
CONECT   10   11   38
CONECT   11   12   39   40
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   18   41
CONECT   17   42
CONECT   18   19   20   43
CONECT   19   44
CONECT   20   21   45   46
END

HMDB0032676
     RDKit          3D
Chloropanaxydiol
 46 46  0  0  0  0  0  0  0  0999 V2000
    4.9848   -2.1222   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.8890   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    0.3753   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    0.4840   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    0.5415   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    1.7260   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.6373    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    2.7529    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    2.8219    1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    2.3721    2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.9368    2.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.3617    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -0.0954    1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -0.6210    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.0686    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989   -1.6259    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -2.9014   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.7180   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -0.6049   -1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2405   -1.2510   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1338   -2.8844   -2.0079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -2.9299   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -2.4653   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.8476   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -0.9848    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -0.8260    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.2377   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    1.2495   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    1.3660   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.4025   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.3684   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    0.6373   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.7646    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.6876   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    0.6702    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.6842   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    3.7614    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    3.1272    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.2878    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    0.9267    3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -1.6552    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -3.5050    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134    0.2675   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -1.1793   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741   -1.1737   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151   -0.5573   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Chloro-8-(3-heptyloxiranyl)-4,6-octadiyne-2,3-diol	HMDB
1-Chloro-9,10-epoxy-4,6-heptadecadiyne-2,3-diol	HMDB
CEHD	HMDB

Chemical Formula

C₁₇H₂₅ClO₃

Average Molecular Weight

312.832

Monoisotopic Molecular Weight

312.149222373

IUPAC Name

1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

Traditional Name

1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

CAS Registry Number

114687-51-3

SMILES

CCCCCCCC1OC1CC#CC#CC(O)C(O)CCl

InChI Identifier

InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3

InChI Key

BPRJTLAULHNDLP-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

1,2-diol
Chlorohydrin
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organochloride
Organooxygen compound
Alkyl chloride
Alkyl halide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032676)
Cell membrane (HMDB: HMDB0032676)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032676)

Source

Endogenous

Endogenous (HMDB: HMDB0032676)

Plant

Plant (HMDB: HMDB0032676)

Exogenous

Food

Food (HMDB: HMDB0032676)

Tea

Exogenous (HMDB: HMDB0032676)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.21 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	0.014 g/L	ALOGPS
logP	4.13	ALOGPS
logP	3.81	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	85.81 m³·mol⁻¹	ChemAxon
Polarizability	36.7 Å³	ChemAxon
Number of Rings	1	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]+	170.255	30932474
DeepCCS	[M-H]-	167.897	30932474
DeepCCS	[M-2H]-	200.86	30932474
DeepCCS	[M+Na]+	177.029	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chloropanaxydiol	CCCCCCCC1OC1CC#CC#CC(O)C(O)CCl	3787.1	Standard polar	33892256
Chloropanaxydiol	CCCCCCCC1OC1CC#CC#CC(O)C(O)CCl	2398.7	Standard non polar	33892256
Chloropanaxydiol	CCCCCCCC1OC1CC#CC#CC(O)C(O)CCl	2550.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chloropanaxydiol,1TMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(O[Si](C)(C)C)C(O)CCl	2533.0	Semi standard non polar	33892256
Chloropanaxydiol,1TMS,isomer #2	CCCCCCCC1OC1CC#CC#CC(O)C(CCl)O[Si](C)(C)C	2551.1	Semi standard non polar	33892256
Chloropanaxydiol,2TMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(O[Si](C)(C)C)C(CCl)O[Si](C)(C)C	2597.4	Semi standard non polar	33892256
Chloropanaxydiol,1TBDMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O)CCl	2762.8	Semi standard non polar	33892256
Chloropanaxydiol,1TBDMS,isomer #2	CCCCCCCC1OC1CC#CC#CC(O)C(CCl)O[Si](C)(C)C(C)(C)C	2797.1	Semi standard non polar	33892256
Chloropanaxydiol,2TBDMS,isomer #1	CCCCCCCC1OC1CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(CCl)O[Si](C)(C)C(C)(C)C	3030.7	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 - Chloropanaxydiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06uu-9870000000-113e2130371974fda1d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloropanaxydiol GC-MS (2 TMS) - 70eV, Positive	splash10-056r-9303400000-17f18296ecc43010a96d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chloropanaxydiol 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 - Chloropanaxydiol 10V, Positive-QTOF	splash10-03di-1579000000-7b92fd0528259f97dece	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 20V, Positive-QTOF	splash10-03dj-7930000000-f203a678ccddd648f1aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 40V, Positive-QTOF	splash10-002f-9200000000-bbbd25372ff8deff6ef4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 10V, Negative-QTOF	splash10-03di-1449000000-f6b51debf78d26cc9a19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 20V, Negative-QTOF	splash10-06w9-4792000000-1a3dea3a77d53380d314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 40V, Negative-QTOF	splash10-054o-9800000000-1c9462de711b3129b38d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 10V, Positive-QTOF	splash10-01ot-0293000000-5593e6acacf0d3caa447	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 20V, Positive-QTOF	splash10-002b-4691000000-bd1df313b1632b6d7ac2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 40V, Positive-QTOF	splash10-0mml-9300000000-748ed9ac0a39b2dcd934	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 10V, Negative-QTOF	splash10-03di-0029000000-fd1450c2f3b410236750	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 20V, Negative-QTOF	splash10-01q9-9333000000-f91afae8388fe0e32a74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chloropanaxydiol 40V, Negative-QTOF	splash10-001i-9110000000-c3686832d96743c32e24	2021-09-22	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

FDB010630

KNApSAcK ID

C00055126

Chemspider ID

115645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130756

PDB ID

Not Available

ChEBI ID

169502

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1830771

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 Chloropanaxydiol (HMDB0032676)

MOL for HMDB0032676 (Chloropanaxydiol)

3D MOL for HMDB0032676 (Chloropanaxydiol)

3D SDF for HMDB0032676 (Chloropanaxydiol)

3D-SDF for HMDB0032676 (Chloropanaxydiol)

PDB for HMDB0032676 (Chloropanaxydiol)

3D PDB for HMDB0032676 (Chloropanaxydiol)

SMILES for HMDB0032676 (Chloropanaxydiol)

INCHI for HMDB0032676 (Chloropanaxydiol)

Structure for HMDB0032676 (Chloropanaxydiol)

3D Structure for HMDB0032676 (Chloropanaxydiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra