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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:34 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031928

Secondary Accession Numbers

HMDB31928

Metabolite Identification

Common Name

Panaxytriol

Description

Panaxytriol 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, panaxytriol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Panaxytriol.

Structure

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

HMDB0031928
     RDKit          3D
Panaxytriol
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.0989   -0.6749    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    0.5607    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.9133    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    0.2989   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    0.4827   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.1422   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -0.2289   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.5251   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.8605   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -1.6078   -2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -1.9162   -2.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.7753   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.4396   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.4431   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    1.2224   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.3935    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.0789    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -0.9114    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.1138    2.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551    1.0967    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -0.9102    3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.4404    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    1.3371    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    1.9976    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    0.1523   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.0559   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.5220   -3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -2.5391   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.3063   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -1.4304   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.6598    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    1.0843   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.1678   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.4808    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    2.1489   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    1.0709    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.4378    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.7864   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -0.7138   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.7825    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244   -1.2858    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686   -0.7590    2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.2177    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438    1.2681    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.9894    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994    0.9658    0.7644 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
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
M  END


  Mrv0541 05061306142D          

 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  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 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031928

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3

> <INCHI_KEY>
RDIMTXDFGHNINN-UHFFFAOYSA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.3865

> <EXACT_MASS>
278.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.76216564834838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadec-1-en-4,6-diyne-3,9,10-triol

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.3502928096666653

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.812265700612375

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.139141306764571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.158031847003067

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
83.17859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
panaxytriol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031928
     RDKit          3D
Panaxytriol
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.0989   -0.6749    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    0.5607    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.9133    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    0.2989   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    0.4827   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.1422   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -0.2289   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.5251   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.8605   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -1.6078   -2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -1.9162   -2.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.7753   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.4396   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.4431   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    1.2224   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.3935    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.0789    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -0.9114    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.1138    2.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551    1.0967    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -0.9102    3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.4404    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    1.3371    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    1.9976    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    0.1523   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.0559   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.5220   -3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -2.5391   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.3063   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -1.4304   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.6598    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    1.0843   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.1678   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.4808    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    2.1489   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    1.0709    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.4378    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.7864   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -0.7138   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.7825    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244   -1.2858    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686   -0.7590    2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.2177    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438    1.2681    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.9894    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994    0.9658    0.7644 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
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 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       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    HMDB0031928
HETATM    1  C1  UNL     1       6.099  -0.675   2.233  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.429   0.561   1.911  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.635   0.913   0.489  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.791   0.299  -0.040  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.444   0.483  -0.251  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.453   0.142  -0.877  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.298  -0.229  -1.606  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.308  -0.525  -2.229  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.099  -0.860  -2.986  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.101  -1.608  -2.157  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.035  -1.916  -2.884  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.342  -0.775  -0.959  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.756  -0.440  -0.205  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.113   0.443  -1.370  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.516   1.222  -0.153  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.366   0.394   0.757  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.620  -0.079   0.098  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.460  -0.911   1.063  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.847  -0.114   2.265  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.655   1.097   1.818  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.953  -0.910   3.282  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.973  -1.440   1.494  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.556   1.337   2.656  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.785   1.998   0.356  1.00  0.00           H  
HETATM   25  H5  UNL     1       7.563   0.152  -1.011  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.656   0.056  -3.372  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.376  -1.522  -3.855  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.547  -2.539  -1.703  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.214  -1.306  -3.619  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.027  -1.430  -0.371  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.658  -0.660   0.760  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.486   1.084  -2.049  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.005   0.168  -1.951  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.592   1.481   0.442  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.034   2.149  -0.485  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.664   1.071   1.597  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.776  -0.438   1.200  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.224   0.786  -0.228  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.343  -0.714  -0.778  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.832  -1.782   1.355  1.00  0.00           H  
HETATM   41  H21 UNL     1      -5.324  -1.286   0.513  1.00  0.00           H  
HETATM   42  H22 UNL     1      -5.469  -0.759   2.954  1.00  0.00           H  
HETATM   43  H23 UNL     1      -3.989   0.218   2.861  1.00  0.00           H  
HETATM   44  H24 UNL     1      -6.544   1.268   2.439  1.00  0.00           H  
HETATM   45  H25 UNL     1      -5.005   1.989   1.831  1.00  0.00           H  
HETATM   46  H26 UNL     1      -5.999   0.966   0.764  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   13   31
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   44   45   46
END

HMDB0031928
     RDKit          3D
Panaxytriol
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.0989   -0.6749    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    0.5607    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.9133    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    0.2989   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    0.4827   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.1422   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -0.2289   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.5251   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.8605   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -1.6078   -2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -1.9162   -2.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.7753   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.4396   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.4431   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    1.2224   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.3935    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.0789    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601   -0.9114    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.1138    2.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551    1.0967    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -0.9102    3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.4404    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    1.3371    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    1.9976    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    0.1523   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.0559   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.5220   -3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -2.5391   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.3063   -3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -1.4304   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.6598    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    1.0843   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.1678   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.4808    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    2.1489   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    1.0709    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.4378    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.7864   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -0.7138   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.7825    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244   -1.2858    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686   -0.7590    2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.2177    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438    1.2681    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.9894    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994    0.9658    0.7644 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
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Heptadecene-4,6-diyne-3,9,10-triol	HMDB, MeSH
Falcarintriol	HMDB
Heptadeca-1-en-4,6-diyn-3,9,10-triol	HMDB

Chemical Formula

C₁₇H₂₆O₃

Average Molecular Weight

278.3865

Monoisotopic Molecular Weight

278.188194698

IUPAC Name

heptadec-1-en-4,6-diyne-3,9,10-triol

Traditional Name

panaxytriol

CAS Registry Number

87005-03-6

SMILES

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

InChI Identifier

InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3

InChI Key

RDIMTXDFGHNINN-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

Fatty alcohols (LMFA05000027 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031928)
Cell membrane (HMDB: HMDB0031928)

Biofluid or Excreta

Urine (HMDB: HMDB0031928)

Cellular substructure

Extracellular (HMDB: HMDB0031928)
Membrane (HMDB: HMDB0031928)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031928)

Source

Endogenous

Endogenous (HMDB: HMDB0031928)

Plant

Plant (HMDB: HMDB0031928)

Animal

Animal (HMDB: HMDB0031928)

Exogenous

Food

Food (HMDB: HMDB0031928)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031928)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031928)

Cellular process

Cell signaling (HMDB: HMDB0031928)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031928)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031928)

Nutrient

Nutrient (HMDB: HMDB0031928)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031928)

Emulsifier (HMDB: HMDB0031928)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	474.81 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	18.61 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.218 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.12	ALOGPS
logP	3.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.14	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	83.18 m³·mol⁻¹	ChemAxon
Polarizability	33.76 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]+	173.864	31661259
DarkChem	[M-H]-	173.29	31661259
DeepCCS	[M+H]+	167.358	30932474
DeepCCS	[M-H]-	165.0	30932474
DeepCCS	[M-2H]-	198.53	30932474
DeepCCS	[M+Na]+	174.955	30932474
AllCCS	[M+H]+	177.0	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	173.0	32859911
AllCCS	[M+Na-2H]-	174.1	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaxytriol	CCCCCCCC(O)C(O)CC#CC#CC(O)C=C	3883.7	Standard polar	33892256
Panaxytriol	CCCCCCCC(O)C(O)CC#CC#CC(O)C=C	2258.4	Standard non polar	33892256
Panaxytriol	CCCCCCCC(O)C(O)CC#CC#CC(O)C=C	2419.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panaxytriol,1TMS,isomer #1	C=CC(O)C#CC#CCC(O)C(CCCCCCC)O[Si](C)(C)C	2315.8	Semi standard non polar	33892256
Panaxytriol,1TMS,isomer #2	C=CC(O)C#CC#CCC(O[Si](C)(C)C)C(O)CCCCCCC	2325.8	Semi standard non polar	33892256
Panaxytriol,1TMS,isomer #3	C=CC(C#CC#CCC(O)C(O)CCCCCCC)O[Si](C)(C)C	2439.0	Semi standard non polar	33892256
Panaxytriol,2TMS,isomer #1	C=CC(C#CC#CCC(O)C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2409.5	Semi standard non polar	33892256
Panaxytriol,2TMS,isomer #2	C=CC(O)C#CC#CCC(O[Si](C)(C)C)C(CCCCCCC)O[Si](C)(C)C	2344.7	Semi standard non polar	33892256
Panaxytriol,2TMS,isomer #3	C=CC(C#CC#CCC(O[Si](C)(C)C)C(O)CCCCCCC)O[Si](C)(C)C	2426.5	Semi standard non polar	33892256
Panaxytriol,3TMS,isomer #1	C=CC(C#CC#CCC(O[Si](C)(C)C)C(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2438.9	Semi standard non polar	33892256
Panaxytriol,1TBDMS,isomer #1	C=CC(O)C#CC#CCC(O)C(CCCCCCC)O[Si](C)(C)C(C)(C)C	2557.8	Semi standard non polar	33892256
Panaxytriol,1TBDMS,isomer #2	C=CC(O)C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCC	2567.8	Semi standard non polar	33892256
Panaxytriol,1TBDMS,isomer #3	C=CC(C#CC#CCC(O)C(O)CCCCCCC)O[Si](C)(C)C(C)(C)C	2659.2	Semi standard non polar	33892256
Panaxytriol,2TBDMS,isomer #1	C=CC(C#CC#CCC(O)C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2869.9	Semi standard non polar	33892256
Panaxytriol,2TBDMS,isomer #2	C=CC(O)C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCC)O[Si](C)(C)C(C)(C)C	2830.6	Semi standard non polar	33892256
Panaxytriol,2TBDMS,isomer #3	C=CC(C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCC)O[Si](C)(C)C(C)(C)C	2883.3	Semi standard non polar	33892256
Panaxytriol,3TBDMS,isomer #1	C=CC(C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3111.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxytriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pk-5940000000-61b9a0f41260c0c04e47	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxytriol GC-MS (3 TMS) - 70eV, Positive	splash10-004i-9022600000-66fc434dbbc42ed60a2a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxytriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panaxytriol 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 - Panaxytriol 10V, Positive-QTOF	splash10-01t9-0290000000-d48388b6efac8457c2ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 20V, Positive-QTOF	splash10-014j-7920000000-8d6c3d0464b55c4dfcc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 40V, Positive-QTOF	splash10-0k96-9200000000-823c985ff5d4550cc5a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 10V, Negative-QTOF	splash10-004i-0290000000-2b46af838972b146e7dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 20V, Negative-QTOF	splash10-056s-2930000000-d8493b17a03369fafd56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 40V, Negative-QTOF	splash10-0a4i-9800000000-6c4bc091843db8cc0e41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 10V, Negative-QTOF	splash10-004i-0290000000-7c9d3464ba7b9aded7c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 20V, Negative-QTOF	splash10-004i-2970000000-fb9518e467601e28923d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 40V, Negative-QTOF	splash10-015d-7910000000-beacc8be52b7964fb1ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 10V, Positive-QTOF	splash10-03fu-0390000000-3acb732e1edc78ac745e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 20V, Positive-QTOF	splash10-0hmo-6950000000-906f5bffd7e553aac5f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxytriol 40V, Positive-QTOF	splash10-0mqi-9800000000-2ef3abf955fab7dc331b	2021-09-22	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Panaxytriol

METLIN ID

Not Available

PubChem Compound

93484

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1436651

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 Panaxytriol (HMDB0031928)

MOL for HMDB0031928 (Panaxytriol)

3D MOL for HMDB0031928 (Panaxytriol)

3D SDF for HMDB0031928 (Panaxytriol)

3D-SDF for HMDB0031928 (Panaxytriol)

PDB for HMDB0031928 (Panaxytriol)

3D PDB for HMDB0031928 (Panaxytriol)

SMILES for HMDB0031928 (Panaxytriol)

INCHI for HMDB0031928 (Panaxytriol)

Structure for HMDB0031928 (Panaxytriol)

3D Structure for HMDB0031928 (Panaxytriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra