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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

HMDB0032675

Secondary Accession Numbers

HMDB32675

Metabolite Identification

Common Name

Dihydropanaxacol

Description

Dihydropanaxacol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, dihydropanaxacol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on Dihydropanaxacol.

Structure

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

HMDB0032675
     RDKit          3D
Dihydropanaxacol
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.3720    0.7700    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0858    0.0470   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186    0.5196   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    0.3238   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -1.1431   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -1.3440    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.8545   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -1.1140    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -0.3959    2.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -0.6673    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.6796   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.9505    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.5182    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -0.1670    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    0.2346   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408    0.5799   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.9889   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157   -0.1001   -2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    1.7833   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    0.9225    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    0.2295    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    1.8070    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581    0.8196    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -1.0443   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    0.3081   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    1.5928   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814   -0.0680   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    0.8847    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    0.7016   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.7701   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.4772    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -0.7594    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -2.3985    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.2278   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.4002   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -2.2007    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.7269    2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.2620   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.2357    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -2.0212    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.4084    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386    1.7029   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.9535   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    2.2024   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    2.6119   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319    1.0288    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639    1.1227    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -0.1619    0.2104 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
  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  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END


  Mrv0541 05061306372D          

 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
   13.8256    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    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  1  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 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032675

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3

> <INCHI_KEY>
ZEWGSHDZCDJZJF-UHFFFAOYSA-N

> <FORMULA>
C17H28O3

> <MOLECULAR_WEIGHT>
280.4024

> <EXACT_MASS>
280.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.648521150241805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadeca-4,6-diyne-3,9,10-triol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.498373336

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.206091945236434

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.527892068015923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.158031847000964

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
83.28849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-4,6-diyne-3,9,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032675
     RDKit          3D
Dihydropanaxacol
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.3720    0.7700    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0858    0.0470   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186    0.5196   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    0.3238   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -1.1431   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -1.3440    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.8545   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -1.1140    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -0.3959    2.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -0.6673    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.6796   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.9505    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.5182    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -0.1670    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    0.2346   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408    0.5799   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.9889   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157   -0.1001   -2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    1.7833   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    0.9225    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    0.2295    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    1.8070    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581    0.8196    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -1.0443   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    0.3081   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    1.5928   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814   -0.0680   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    0.8847    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    0.7016   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.7701   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.4772    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -0.7594    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -2.3985    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.2278   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.4002   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -2.2007    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.7269    2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.2620   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.2357    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -2.0212    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.4084    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386    1.7029   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.9535   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    2.2024   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    2.6119   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319    1.0288    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639    1.1227    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -0.1619    0.2104 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
  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  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  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  O   UNK     0      25.808   1.389   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.472  -5.541   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   18                                                  
CONECT   16   13   17   19                                                  
CONECT   17   14   16   20                                                  
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0032675
HETATM    1  C1  UNL     1      -7.372   0.770   0.562  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.086   0.047  -0.730  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.819   0.520  -1.388  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.606   0.324  -0.527  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.416  -1.143  -0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.189  -1.344   0.675  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.931  -0.854  -0.027  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.784  -1.114   0.952  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.046  -0.396   2.118  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.524  -0.667   0.312  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.468   0.680  -0.015  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.623  -0.950   1.321  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.880  -0.518   0.699  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.908  -0.167   0.168  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.112   0.235  -0.473  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.141   0.580  -1.020  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.391   0.989  -1.665  1.00  0.00           C  
HETATM   18  O3  UNL     1       8.116  -0.100  -2.124  1.00  0.00           O  
HETATM   19  C16 UNL     1       8.256   1.783  -0.678  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.568   0.923   0.507  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.900   0.230   1.413  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.969   1.807   0.560  1.00  0.00           H  
HETATM   23  H3  UNL     1      -8.458   0.820   0.775  1.00  0.00           H  
HETATM   24  H4  UNL     1      -7.014  -1.044  -0.591  1.00  0.00           H  
HETATM   25  H5  UNL     1      -7.923   0.308  -1.430  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.901   1.593  -1.658  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.681  -0.068  -2.312  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.660   0.885   0.418  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.731   0.702  -1.112  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.360  -1.770  -1.106  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.284  -1.477   0.405  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.279  -0.759   1.605  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.109  -2.399   0.956  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.970   0.228  -0.201  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.710  -1.400  -0.944  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.758  -2.201   1.147  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.511  -0.727   2.882  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.653  -1.262  -0.612  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.190   1.236   0.746  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.675  -2.021   1.581  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.408  -0.408   2.264  1.00  0.00           H  
HETATM   42  H22 UNL     1       7.139   1.703  -2.474  1.00  0.00           H  
HETATM   43  H23 UNL     1       7.790  -0.954  -1.773  1.00  0.00           H  
HETATM   44  H24 UNL     1       9.117   2.202  -1.190  1.00  0.00           H  
HETATM   45  H25 UNL     1       7.589   2.612  -0.308  1.00  0.00           H  
HETATM   46  H26 UNL     1       7.832   1.029   1.339  1.00  0.00           H  
HETATM   47  H27 UNL     1       9.564   1.123   0.943  1.00  0.00           H  
HETATM   48  H28 UNL     1       8.526  -0.162   0.210  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   10   36
CONECT    9   37
CONECT   10   11   12   38
CONECT   11   39
CONECT   12   13   40   41
CONECT   13   14   14   14
CONECT   14   15
CONECT   15   16   16   16
CONECT   16   17
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   44   45
CONECT   20   46   47   48
END

HMDB0032675
     RDKit          3D
Dihydropanaxacol
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.3720    0.7700    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0858    0.0470   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186    0.5196   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    0.3238   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -1.1431   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -1.3440    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.8545   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -1.1140    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -0.3959    2.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -0.6673    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.6796   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.9505    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.5182    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -0.1670    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    0.2346   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408    0.5799   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.9889   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157   -0.1001   -2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    1.7833   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    0.9225    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    0.2295    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    1.8070    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581    0.8196    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -1.0443   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    0.3081   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    1.5928   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814   -0.0680   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    0.8847    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    0.7016   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.7701   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.4772    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -0.7594    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -2.3985    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.2278   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.4002   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -2.2007    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.7269    2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.2620   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.2357    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -2.0212    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.4084    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386    1.7029   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.9535   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    2.2024   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    2.6119   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319    1.0288    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639    1.1227    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -0.1619    0.2104 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
  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  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,6-Heptadecadiyne-3,9,10-triol	HMDB

Chemical Formula

C₁₇H₂₈O₃

Average Molecular Weight

280.4024

Monoisotopic Molecular Weight

280.203844762

IUPAC Name

heptadeca-4,6-diyne-3,9,10-triol

Traditional Name

heptadeca-4,6-diyne-3,9,10-triol

CAS Registry Number

113122-25-1

SMILES

CCCCCCCC(O)C(O)CC#CC#CC(O)CC

InChI Identifier

InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3

InChI Key

ZEWGSHDZCDJZJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032675)
Cell membrane (HMDB: HMDB0032675)

Biofluid or Excreta

Urine (HMDB: HMDB0032675)

Cellular substructure

Extracellular (HMDB: HMDB0032675)
Membrane (HMDB: HMDB0032675)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032675)

Source

Endogenous

Endogenous (HMDB: HMDB0032675)

Plant

Plant (HMDB: HMDB0032675)

Animal

Animal (HMDB: HMDB0032675)

Exogenous

Food

Food (HMDB: HMDB0032675)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032675)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032675)

Cellular process

Cell signaling (HMDB: HMDB0032675)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032675)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032675)

Nutrient

Nutrient (HMDB: HMDB0032675)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032675)

Emulsifier (HMDB: HMDB0032675)

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	0.024 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	83.29 m³·mol⁻¹	ChemAxon
Polarizability	34.65 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
DarkChem	[M+H]+	173.131	31661259
DarkChem	[M-H]-	173.786	31661259
DeepCCS	[M+H]+	168.332	30932474
DeepCCS	[M-H]-	165.974	30932474
DeepCCS	[M-2H]-	199.109	30932474
DeepCCS	[M+Na]+	175.251	30932474
AllCCS	[M+H]+	178.4	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	181.3	32859911
AllCCS	[M+Na]+	182.1	32859911
AllCCS	[M-H]-	174.5	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydropanaxacol	CCCCCCCC(O)C(O)CC#CC#CC(O)CC	3860.3	Standard polar	33892256
Dihydropanaxacol	CCCCCCCC(O)C(O)CC#CC#CC(O)CC	2289.6	Standard non polar	33892256
Dihydropanaxacol	CCCCCCCC(O)C(O)CC#CC#CC(O)CC	2420.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydropanaxacol,1TMS,isomer #1	CCCCCCCC(O[Si](C)(C)C)C(O)CC#CC#CC(O)CC	2351.0	Semi standard non polar	33892256
Dihydropanaxacol,1TMS,isomer #2	CCCCCCCC(O)C(CC#CC#CC(O)CC)O[Si](C)(C)C	2355.0	Semi standard non polar	33892256
Dihydropanaxacol,1TMS,isomer #3	CCCCCCCC(O)C(O)CC#CC#CC(CC)O[Si](C)(C)C	2434.5	Semi standard non polar	33892256
Dihydropanaxacol,2TMS,isomer #1	CCCCCCCC(O[Si](C)(C)C)C(CC#CC#CC(O)CC)O[Si](C)(C)C	2354.2	Semi standard non polar	33892256
Dihydropanaxacol,2TMS,isomer #2	CCCCCCCC(O[Si](C)(C)C)C(O)CC#CC#CC(CC)O[Si](C)(C)C	2422.1	Semi standard non polar	33892256
Dihydropanaxacol,2TMS,isomer #3	CCCCCCCC(O)C(CC#CC#CC(CC)O[Si](C)(C)C)O[Si](C)(C)C	2427.6	Semi standard non polar	33892256
Dihydropanaxacol,3TMS,isomer #1	CCCCCCCC(O[Si](C)(C)C)C(CC#CC#CC(CC)O[Si](C)(C)C)O[Si](C)(C)C	2438.8	Semi standard non polar	33892256
Dihydropanaxacol,1TBDMS,isomer #1	CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)CC#CC#CC(O)CC	2593.9	Semi standard non polar	33892256
Dihydropanaxacol,1TBDMS,isomer #2	CCCCCCCC(O)C(CC#CC#CC(O)CC)O[Si](C)(C)C(C)(C)C	2595.2	Semi standard non polar	33892256
Dihydropanaxacol,1TBDMS,isomer #3	CCCCCCCC(O)C(O)CC#CC#CC(CC)O[Si](C)(C)C(C)(C)C	2660.0	Semi standard non polar	33892256
Dihydropanaxacol,2TBDMS,isomer #1	CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CC#CC#CC(O)CC)O[Si](C)(C)C(C)(C)C	2841.6	Semi standard non polar	33892256
Dihydropanaxacol,2TBDMS,isomer #2	CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)CC#CC#CC(CC)O[Si](C)(C)C(C)(C)C	2879.5	Semi standard non polar	33892256
Dihydropanaxacol,2TBDMS,isomer #3	CCCCCCCC(O)C(CC#CC#CC(CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2887.2	Semi standard non polar	33892256
Dihydropanaxacol,3TBDMS,isomer #1	CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(CC#CC#CC(CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3105.0	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 - Dihydropanaxacol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wb9-4930000000-4739899143eb1eedc0bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydropanaxacol GC-MS (3 TMS) - 70eV, Positive	splash10-0fwa-9132700000-3407997fb2ad4ffd7531	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydropanaxacol 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 - Dihydropanaxacol 10V, Positive-QTOF	splash10-01q9-0290000000-c4d59bcf4e08725cbefe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 20V, Positive-QTOF	splash10-00dj-7920000000-d2b59d81349450621839	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 40V, Positive-QTOF	splash10-0k96-9200000000-32a0ac90c757a8be9907	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 10V, Negative-QTOF	splash10-004i-0290000000-bde36ee455e5807b33d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 20V, Negative-QTOF	splash10-056r-1930000000-d8710b85b33c339d8dda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 40V, Negative-QTOF	splash10-0adi-8900000000-3e09a14164a6e24147fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 10V, Negative-QTOF	splash10-004i-0090000000-d61273a9fb6562e214ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 20V, Negative-QTOF	splash10-004i-2950000000-834e64a91b3ec937816a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 40V, Negative-QTOF	splash10-0piu-8910000000-6323d64c3eb483893890	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 10V, Positive-QTOF	splash10-03l1-1590000000-c481f4501d466c1773fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 20V, Positive-QTOF	splash10-05fr-4930000000-53396322e3f6de5df0ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydropanaxacol 40V, Positive-QTOF	splash10-0abi-9600000000-1d76824eaeb7bb579589	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB010629

KNApSAcK ID

Not Available

Chemspider ID

9953114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11778432

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Dihydropanaxacol (HMDB0032675)

MOL for HMDB0032675 (Dihydropanaxacol)

3D MOL for HMDB0032675 (Dihydropanaxacol)

3D SDF for HMDB0032675 (Dihydropanaxacol)

3D-SDF for HMDB0032675 (Dihydropanaxacol)

PDB for HMDB0032675 (Dihydropanaxacol)

3D PDB for HMDB0032675 (Dihydropanaxacol)

SMILES for HMDB0032675 (Dihydropanaxacol)

INCHI for HMDB0032675 (Dihydropanaxacol)

Structure for HMDB0032675 (Dihydropanaxacol)

3D Structure for HMDB0032675 (Dihydropanaxacol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra