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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:21:31 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039821

Secondary Accession Numbers

HMDB39821

Metabolite Identification

Common Name

10-Acetylpanaxytriol

Description

10-Acetylpanaxytriol 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. Based on a literature review a small amount of articles have been published on 10-Acetylpanaxytriol.

Structure

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

HMDB0039821
     RDKit          3D
10-Acetylpanaxytriol
 51 50  0  0  0  0  0  0  0  0999 V2000
    8.6711    1.1198   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605    0.7814   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    0.8084    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109    1.9494    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    0.6531    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    0.5407    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    0.4323    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.3597    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    0.2892   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.9322    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.9132    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -0.9868    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -0.8509   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -0.8949   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    0.2211   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.1164   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    1.2299   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920    1.0876   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3928    2.2129   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.1537    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -2.0958    1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -3.3502    2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.9810    2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504    1.1023   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    1.4466   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    0.4693    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -0.0626    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051    2.6429    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.2287    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    0.2060   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.8240    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -1.5299    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.1171    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    0.0870   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -1.6790   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.8934   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.7600   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.2028   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    0.2236    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.8779   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.2584   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    1.0956    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    2.2236   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    0.1132   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    1.1151   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829    1.8912   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4477    3.0446   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600    2.6208    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -3.1868    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -4.1888    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -3.4950    3.5502 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
M  END

  Mrv0541 05061311252D          

 23 22  0  0  0  0            999 V2000
    0.0324    4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329    8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1385    8.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    4.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    6.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    7.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679    6.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513    7.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    5.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    5.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458    8.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    5.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753    3.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    9.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    6.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    4.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  3  0  0  0  0
 12  8  1  0  0  0  0
 13 10  3  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039821

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-4-6-7-8-12-15-19(23-16(3)20)18(22)14-11-9-10-13-17(21)5-2/h5,17-19,21-22H,2,4,6-8,12,14-15H2,1,3H3

> <INCHI_KEY>
PNELZYLPPYPWTP-UHFFFAOYSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.4232

> <EXACT_MASS>
320.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.02999390897391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.7914182199999997

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.908911272017978

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.172781081869296

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3291243185309485

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
92.33009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039821
     RDKit          3D
10-Acetylpanaxytriol
 51 50  0  0  0  0  0  0  0  0999 V2000
    8.6711    1.1198   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605    0.7814   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    0.8084    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109    1.9494    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    0.6531    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    0.5407    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    0.4323    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.3597    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    0.2892   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.9322    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.9132    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -0.9868    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -0.8509   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -0.8949   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    0.2211   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.1164   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    1.2299   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920    1.0876   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3928    2.2129   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.1537    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -2.0958    1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -3.3502    2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.9810    2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504    1.1023   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    1.4466   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    0.4693    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -0.0626    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051    2.6429    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.2287    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    0.2060   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.8240    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -1.5299    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.1171    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    0.0870   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -1.6790   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.8934   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.7600   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.2028   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    0.2236    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.8779   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.2584   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    1.0956    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    2.2236   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    0.1132   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    1.1151   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829    1.8912   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4477    3.0446   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600    2.6208    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -3.1868    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -4.1888    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -3.4950    3.5502 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  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       0.060   8.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.035  16.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.267   9.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.925  15.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.650   9.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.129   8.643   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.239   9.711   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.116  12.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.226  13.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.007  11.633   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.719   9.283   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.336  14.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.897  10.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.828  10.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.157   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.445  15.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.417  10.992   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.308   9.924   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.527   6.507   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      17.076  17.399   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.048  12.487   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.678   8.429   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   16                                                            
CONECT    4    1    6                                                       
CONECT    5    2   17                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    8   15                                                       
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   12   19                                                       
CONECT   16    3   20   23                                                  
CONECT   17    5   13   21                                                  
CONECT   18   14   19   22                                                  
CONECT   19   15   18   23                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0039821
HETATM    1  C1  UNL     1       8.671   1.120  -1.193  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.160   0.781  -0.014  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.363   0.808   1.231  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.611   1.949   1.992  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.927   0.653   0.948  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.743   0.541   0.705  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.360   0.432   0.429  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.180   0.360   0.188  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.725   0.289  -0.126  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.190  -0.932   0.537  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.369  -0.913   1.922  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.330  -0.987   0.271  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.658  -0.851  -1.171  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.103  -0.895  -1.527  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.864   0.221  -0.886  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.321   0.116  -1.286  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.135   1.230  -0.659  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.592   1.088  -1.086  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.393   2.213  -0.448  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.864  -2.154   0.860  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.680  -2.096   1.974  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.241  -3.350   2.580  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.957  -0.981   2.487  1.00  0.00           O  
HETATM   24  H1  UNL     1       9.250   1.102  -2.108  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.627   1.447  -1.323  1.00  0.00           H  
HETATM   26  H3  UNL     1      10.193   0.469   0.049  1.00  0.00           H  
HETATM   27  H4  UNL     1       8.644  -0.063   1.871  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.905   2.643   1.854  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.204   1.229   0.136  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.693   0.206  -1.252  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.625  -1.824   0.065  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.047  -1.530   2.242  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.722  -0.117   0.828  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.245   0.087  -1.616  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.131  -1.679  -1.727  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.541  -1.893  -1.272  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.155  -0.760  -2.647  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.467   1.203  -1.233  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.770   0.224   0.211  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.668  -0.878  -0.977  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.376   0.258  -2.386  1.00  0.00           H  
HETATM   42  H19 UNL     1      -5.096   1.096   0.438  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.745   2.224  -0.897  1.00  0.00           H  
HETATM   44  H21 UNL     1      -7.008   0.113  -0.765  1.00  0.00           H  
HETATM   45  H22 UNL     1      -6.653   1.115  -2.193  1.00  0.00           H  
HETATM   46  H23 UNL     1      -8.383   1.891  -0.109  1.00  0.00           H  
HETATM   47  H24 UNL     1      -7.448   3.045  -1.174  1.00  0.00           H  
HETATM   48  H25 UNL     1      -6.860   2.621   0.445  1.00  0.00           H  
HETATM   49  H26 UNL     1      -3.315  -3.187   2.748  1.00  0.00           H  
HETATM   50  H27 UNL     1      -2.027  -4.189   1.886  1.00  0.00           H  
HETATM   51  H28 UNL     1      -1.740  -3.495   3.550  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5   27
CONECT    4   28
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   29   30
CONECT   10   11   12   31
CONECT   11   32
CONECT   12   13   20   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   46   47   48
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   49   50   51
END

HMDB0039821
     RDKit          3D
10-Acetylpanaxytriol
 51 50  0  0  0  0  0  0  0  0999 V2000
    8.6711    1.1198   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605    0.7814   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    0.8084    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109    1.9494    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    0.6531    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    0.5407    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    0.4323    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.3597    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    0.2892   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -0.9322    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -0.9132    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -0.9868    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -0.8509   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -0.8949   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    0.2211   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.1164   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    1.2299   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920    1.0876   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3928    2.2129   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.1537    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -2.0958    1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -3.3502    2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.9810    2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504    1.1023   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    1.4466   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    0.4693    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -0.0626    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051    2.6429    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.2287    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    0.2060   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.8240    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -1.5299    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.1171    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    0.0870   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -1.6790   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.8934   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.7600   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    1.2028   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    0.2236    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.8779   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.2584   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    1.0956    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    2.2236   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    0.1132   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    1.1151   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829    1.8912   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4477    3.0446   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600    2.6208    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -3.1868    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -4.1888    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -3.4950    3.5502 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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,15-Dihydroxyheptadec-16-en-11,13-diyn-8-yl acetic acid	HMDB

Chemical Formula

C₁₉H₂₈O₄

Average Molecular Weight

320.4232

Monoisotopic Molecular Weight

320.198759384

IUPAC Name

9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate

Traditional Name

9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate

CAS Registry Number

122855-48-5

SMILES

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

InChI Identifier

InChI=1S/C19H28O4/c1-4-6-7-8-12-15-19(23-16(3)20)18(22)14-11-9-10-13-17(21)5-2/h5,17-19,21-22H,2,4,6-8,12,14-15H2,1,3H3

InChI Key

PNELZYLPPYPWTP-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
Fatty alcohol ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039821)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039821)

Source

Endogenous

Endogenous (HMDB: HMDB0039821)

Plant

Plant (HMDB: HMDB0039821)

Animal

Animal (HMDB: HMDB0039821)

Exogenous

Food

Food (HMDB: HMDB0039821)

Tea

Exogenous (HMDB: HMDB0039821)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039821)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039821)

Lipid metabolism pathway (HMDB: HMDB0039821)

Cellular process

Cell signaling (HMDB: HMDB0039821)

Biochemical process

Lipid transport (HMDB: HMDB0039821)

Role

Biological role

Energy source (HMDB: HMDB0039821)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039821)

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	0.013 g/L	ALOGPS
logP	3.72	ALOGPS
logP	3.79	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	92.33 m³·mol⁻¹	ChemAxon
Polarizability	38.03 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]+	182.939	31661259
DarkChem	[M-H]-	181.646	31661259
DeepCCS	[M+H]+	177.576	30932474
DeepCCS	[M-H]-	175.218	30932474
DeepCCS	[M-2H]-	208.103	30932474
DeepCCS	[M+Na]+	183.669	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	183.0	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	186.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Acetylpanaxytriol	CCCCCCCC(OC(C)=O)C(O)CC#CC#CC(O)C=C	4105.4	Standard polar	33892256
10-Acetylpanaxytriol	CCCCCCCC(OC(C)=O)C(O)CC#CC#CC(O)C=C	2390.4	Standard non polar	33892256
10-Acetylpanaxytriol	CCCCCCCC(OC(C)=O)C(O)CC#CC#CC(O)C=C	2450.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Acetylpanaxytriol,1TMS,isomer #1	C=CC(O)C#CC#CCC(O[Si](C)(C)C)C(CCCCCCC)OC(C)=O	2373.6	Semi standard non polar	33892256
10-Acetylpanaxytriol,1TMS,isomer #2	C=CC(C#CC#CCC(O)C(CCCCCCC)OC(C)=O)O[Si](C)(C)C	2444.2	Semi standard non polar	33892256
10-Acetylpanaxytriol,2TMS,isomer #1	C=CC(C#CC#CCC(O[Si](C)(C)C)C(CCCCCCC)OC(C)=O)O[Si](C)(C)C	2484.8	Semi standard non polar	33892256
10-Acetylpanaxytriol,1TBDMS,isomer #1	C=CC(O)C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCC)OC(C)=O	2633.0	Semi standard non polar	33892256
10-Acetylpanaxytriol,1TBDMS,isomer #2	C=CC(C#CC#CCC(O)C(CCCCCCC)OC(C)=O)O[Si](C)(C)C(C)(C)C	2679.0	Semi standard non polar	33892256
10-Acetylpanaxytriol,2TBDMS,isomer #1	C=CC(C#CC#CCC(O[Si](C)(C)C(C)(C)C)C(CCCCCCC)OC(C)=O)O[Si](C)(C)C(C)(C)C	2926.1	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 - 10-Acetylpanaxytriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9851000000-2a7df4ae3c54c64be655	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetylpanaxytriol GC-MS (2 TMS) - 70eV, Positive	splash10-009f-9111300000-4823830b560334f640d3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetylpanaxytriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Acetylpanaxytriol 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 - 10-Acetylpanaxytriol 10V, Positive-QTOF	splash10-00di-1189000000-f8c088bf4a1253758339	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 20V, Positive-QTOF	splash10-0329-7952000000-e60eb3d2e67aaf031451	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 40V, Positive-QTOF	splash10-01ox-9320000000-cd3fee40aa4a33d3d660	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 10V, Negative-QTOF	splash10-014i-5269000000-095f47ccd535256b44db	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 20V, Negative-QTOF	splash10-0a4i-9583000000-6cbb4c71184b2b34b261	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 40V, Negative-QTOF	splash10-0a4i-9410000000-697c9b514b8f83cb9266	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 10V, Negative-QTOF	splash10-0a6r-9075000000-55bc66564e29b594335f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 20V, Negative-QTOF	splash10-0a4i-9010000000-1e5b3df35751338060d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 40V, Negative-QTOF	splash10-0a4i-9200000000-156343ab5f7f91f84657	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 10V, Positive-QTOF	splash10-0h90-0296000000-599f386e284eb7ddf1b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 20V, Positive-QTOF	splash10-00xr-5941000000-74e29eaa15d803f4fc89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Acetylpanaxytriol 40V, Positive-QTOF	splash10-0w2i-9800000000-a28730c88826a1e2972d	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

FDB019472

KNApSAcK ID

Not Available

Chemspider ID

35014884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752729

PDB ID

Not Available

ChEBI ID

175096

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 10-Acetylpanaxytriol (HMDB0039821)

MOL for HMDB0039821 (10-Acetylpanaxytriol)

3D MOL for HMDB0039821 (10-Acetylpanaxytriol)

3D SDF for HMDB0039821 (10-Acetylpanaxytriol)

3D-SDF for HMDB0039821 (10-Acetylpanaxytriol)

PDB for HMDB0039821 (10-Acetylpanaxytriol)

3D PDB for HMDB0039821 (10-Acetylpanaxytriol)

SMILES for HMDB0039821 (10-Acetylpanaxytriol)

INCHI for HMDB0039821 (10-Acetylpanaxytriol)

Structure for HMDB0039821 (10-Acetylpanaxytriol)

3D Structure for HMDB0039821 (10-Acetylpanaxytriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra