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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:28:07 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035473

Secondary Accession Numbers

HMDB35473

Metabolite Identification

Common Name

Avocadyne

Description

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

Structure

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

HMDB0035473
     RDKit          3D
Avocadyne
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.9493   -2.8649   -3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -2.2940   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -1.6124   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -1.5010   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.8445    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.5570    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.1721    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.5769    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.6814   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.8967   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    2.3643    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.5899    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.1299    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -0.6546    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -1.9993    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6366   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -1.4270   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -2.7578   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -1.4085   -1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -0.0702   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -3.3775   -3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -2.1622   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -0.5957   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -0.9764   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -2.5356    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.8167    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.4498    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.4734   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    1.1709    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.5431    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.2281    2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    3.0291    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    3.1588    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.7487   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    2.3151   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    2.0607   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.8047   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.3520    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    3.4262    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.7562   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    1.9960    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -0.3509    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.0055    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.3161    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -2.1401    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    0.4162   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.0147   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -0.9719    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -3.3621   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -1.7665   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -2.0109   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    0.4758   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
M  END

  Mrv0541 05061308292D          

 20 19  0  0  0  0            999 V2000
   -9.2664   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  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>
HMDB0035473

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)CC(O)CCCCCCCCCCCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h1,16-20H,3-15H2

> <INCHI_KEY>
OHLQBKZXSJYBMK-UHFFFAOYSA-N

> <FORMULA>
C17H32O3

> <MOLECULAR_WEIGHT>
284.4342

> <EXACT_MASS>
284.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.168201474100556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadec-16-yne-1,2,4-triol

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.2431436873333324

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.172085921145062

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.168676430764624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7227167368545206

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
83.39689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadec-16-yne-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035473
     RDKit          3D
Avocadyne
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.9493   -2.8649   -3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -2.2940   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -1.6124   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -1.5010   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.8445    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.5570    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.1721    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.5769    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.6814   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.8967   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    2.3643    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.5899    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.1299    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -0.6546    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -1.9993    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6366   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -1.4270   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -2.7578   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -1.4085   -1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -0.0702   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -3.3775   -3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -2.1622   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -0.5957   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -0.9764   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -2.5356    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.8167    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.4498    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.4734   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    1.1709    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.5431    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.2281    2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    3.0291    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    3.1588    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.7487   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    2.3151   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    2.0607   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.8047   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.3520    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    3.4262    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.7562   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    1.9960    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -0.3509    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.0055    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.3161    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -2.1401    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    0.4162   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.0147   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -0.9719    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -3.3621   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -1.7665   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -2.0109   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    0.4758   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  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     -17.297  -7.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.964  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.630  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.296  -8.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.963  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.629  -8.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.295  -9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.962  -8.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.628  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.294  -8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.961  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.627  -8.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.293  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.374  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.042  -9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.041  -8.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.708  -8.566   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.375  -8.566   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.041  -7.026   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.708  -7.026   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   16                                                       
CONECT   14   16   17                                                       
CONECT   15   17   18                                                       
CONECT   16   13   14   19                                                  
CONECT   17   14   15   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    HMDB0035473
HETATM    1  C1  UNL     1       5.949  -2.865  -3.125  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.138  -2.294  -2.440  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.126  -1.612  -1.588  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.720  -1.501  -0.206  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.822  -0.844   0.782  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.507   0.557   0.314  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.601   1.172   1.364  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.212   2.577   1.014  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.474   2.681  -0.287  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.196   1.897  -0.307  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.761   2.364   0.763  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.049   1.590   0.757  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.864   0.130   0.989  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.142  -0.655   0.994  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.764  -1.999   1.230  1.00  0.00           O  
HETATM   16  C15 UNL     1      -3.775  -0.637  -0.365  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.070  -1.427  -0.393  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.865  -2.758  -0.054  1.00  0.00           O  
HETATM   19  C17 UNL     1      -5.564  -1.409  -1.837  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.769  -0.070  -2.175  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.651  -3.378  -3.735  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.166  -2.162  -1.606  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.017  -0.596  -2.019  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.699  -0.976  -0.325  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.992  -2.536   0.122  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.350  -0.817   1.773  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.919  -1.450   0.936  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.992   0.473  -0.666  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.401   1.171   0.175  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.739   0.543   1.595  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.215   1.228   2.299  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.662   3.029   1.836  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.159   3.159   0.898  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.210   3.749  -0.439  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.102   2.315  -1.123  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.286   2.061  -1.293  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.408   0.805  -0.229  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.264   2.352   1.732  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.006   3.426   0.524  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.559   1.756  -0.229  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.679   1.996   1.573  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.205  -0.351   0.219  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.335  -0.005   1.962  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.820  -0.316   1.793  1.00  0.00           H  
HETATM   45  H25 UNL     1      -1.918  -2.140   0.710  1.00  0.00           H  
HETATM   46  H26 UNL     1      -3.998   0.416  -0.641  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.050  -1.015  -1.102  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.844  -0.972   0.246  1.00  0.00           H  
HETATM   49  H29 UNL     1      -5.536  -3.362  -0.420  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.730  -1.767  -2.476  1.00  0.00           H  
HETATM   51  H31 UNL     1      -6.490  -2.011  -1.960  1.00  0.00           H  
HETATM   52  H32 UNL     1      -6.081   0.476  -1.427  1.00  0.00           H  
CONECT    1    2    2    2   21
CONECT    2    3
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   16   44
CONECT   15   45
CONECT   16   17   46   47
CONECT   17   18   19   48
CONECT   18   49
CONECT   19   20   50   51
CONECT   20   52
END

HMDB0035473
     RDKit          3D
Avocadyne
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.9493   -2.8649   -3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -2.2940   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -1.6124   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -1.5010   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.8445    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.5570    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.1721    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.5769    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.6814   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.8967   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    2.3643    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.5899    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.1299    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -0.6546    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -1.9993    1.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.6366   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -1.4270   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -2.7578   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -1.4085   -1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -0.0702   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -3.3775   -3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -2.1622   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -0.5957   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -0.9764   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -2.5356    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.8167    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.4498    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.4734   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    1.1709    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.5431    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.2281    2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    3.0291    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    3.1588    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.7487   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    2.3151   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    2.0607   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.8047   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.3520    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    3.4262    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.7562   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    1.9960    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -0.3509    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.0055    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.3161    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -2.1401    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    0.4162   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.0147   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -0.9719    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -3.3621   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -1.7665   -2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -2.0109   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813    0.4758   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₃₂O₃

Average Molecular Weight

284.4342

Monoisotopic Molecular Weight

284.23514489

IUPAC Name

heptadec-16-yne-1,2,4-triol

Traditional Name

heptadec-16-yne-1,2,4-triol

CAS Registry Number

129099-96-3

SMILES

OCC(O)CC(O)CCCCCCCCCCCC#C

InChI Identifier

InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h1,16-20H,3-15H2

InChI Key

OHLQBKZXSJYBMK-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
Acetylide
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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: HMDB0035473)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035473)

Source

Endogenous

Endogenous (HMDB: HMDB0035473)

Plant

Plant (HMDB: HMDB0035473)

Animal

Animal (HMDB: HMDB0035473)

Exogenous

Food

Food (HMDB: HMDB0035473)

Vegetable

Fruit vegetable

Avocado (FooDB: FOOD00130)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035473)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035473)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035473)

Lipid metabolism pathway (HMDB: HMDB0035473)

Cellular process

Cell signaling (HMDB: HMDB0035473)

Biochemical process

Lipid transport (HMDB: HMDB0035473)

Role

Biological role

Energy source (HMDB: HMDB0035473)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035473)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	76 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.24	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-2.7	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	14	ChemAxon
Refractivity	83.4 m³·mol⁻¹	ChemAxon
Polarizability	36.17 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]+	173.896	31661259
DarkChem	[M-H]-	171.472	31661259
DeepCCS	[M+H]+	169.191	30932474
DeepCCS	[M-H]-	166.196	30932474
DeepCCS	[M-2H]-	202.31	30932474
DeepCCS	[M+Na]+	178.089	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	175.3	32859911
AllCCS	[M+Na-2H]-	176.5	32859911
AllCCS	[M+HCOO]-	177.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avocadyne	OCC(O)CC(O)CCCCCCCCCCCC#C	3568.2	Standard polar	33892256
Avocadyne	OCC(O)CC(O)CCCCCCCCCCCC#C	2276.9	Standard non polar	33892256
Avocadyne	OCC(O)CC(O)CCCCCCCCCCCC#C	2382.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avocadyne,1TMS,isomer #1	C#CCCCCCCCCCCCC(O)CC(O)CO[Si](C)(C)C	2441.8	Semi standard non polar	33892256
Avocadyne,1TMS,isomer #2	C#CCCCCCCCCCCCC(O)CC(CO)O[Si](C)(C)C	2389.6	Semi standard non polar	33892256
Avocadyne,1TMS,isomer #3	C#CCCCCCCCCCCCC(CC(O)CO)O[Si](C)(C)C	2387.2	Semi standard non polar	33892256
Avocadyne,2TMS,isomer #1	C#CCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C)O[Si](C)(C)C	2436.7	Semi standard non polar	33892256
Avocadyne,2TMS,isomer #2	C#CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C)O[Si](C)(C)C	2416.1	Semi standard non polar	33892256
Avocadyne,2TMS,isomer #3	C#CCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C)O[Si](C)(C)C	2399.1	Semi standard non polar	33892256
Avocadyne,3TMS,isomer #1	C#CCCCCCCCCCCCC(CC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2422.0	Semi standard non polar	33892256
Avocadyne,1TBDMS,isomer #1	C#CCCCCCCCCCCCC(O)CC(O)CO[Si](C)(C)C(C)(C)C	2659.9	Semi standard non polar	33892256
Avocadyne,1TBDMS,isomer #2	C#CCCCCCCCCCCCC(O)CC(CO)O[Si](C)(C)C(C)(C)C	2636.0	Semi standard non polar	33892256
Avocadyne,1TBDMS,isomer #3	C#CCCCCCCCCCCCC(CC(O)CO)O[Si](C)(C)C(C)(C)C	2641.2	Semi standard non polar	33892256
Avocadyne,2TBDMS,isomer #1	C#CCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2873.9	Semi standard non polar	33892256
Avocadyne,2TBDMS,isomer #2	C#CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2880.4	Semi standard non polar	33892256
Avocadyne,2TBDMS,isomer #3	C#CCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2855.6	Semi standard non polar	33892256
Avocadyne,3TBDMS,isomer #1	C#CCCCCCCCCCCCC(CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3112.3	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 - Avocadyne GC-MS (Non-derivatized) - 70eV, Positive	splash10-0829-9560000000-03015ae0a0c1a31de1df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadyne GC-MS (3 TMS) - 70eV, Positive	splash10-002r-9452700000-c923d0c3d820f658e30f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadyne 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne Linear Ion Trap , negative-QTOF	splash10-06di-0090000000-a9a16006ddf6ee111b3d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne Linear Ion Trap , positive-QTOF	splash10-0ug0-0291000000-858ad6d18fd4814e8237	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 10V, Negative-QTOF	splash10-001i-1090000000-e16abb171886b1a4b393	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 20V, Negative-QTOF	splash10-0a4i-7090000000-e5a53723cdac94067d9b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 40V, Negative-QTOF	splash10-0a4i-9030000000-9f620bc1d83c59ffb110	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 10V, Negative-QTOF	splash10-05o0-4090000000-367bd7c0d4e5533e98fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 20V, Negative-QTOF	splash10-052f-9060000000-f466c4189b2566c96a8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 40V, Negative-QTOF	splash10-052f-9160000000-4ab4a26096f46abbff2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 10V, Positive-QTOF	splash10-014r-0090000000-7a5e94a34ed4c850d4e2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 20V, Positive-QTOF	splash10-05mk-5390000000-c1170045584fc687faef	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 40V, Positive-QTOF	splash10-0a4i-9760000000-37debab6cdec6100fd18	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 10V, Positive-QTOF	splash10-00kr-1390000000-707bd68bd2f4d18d505b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 20V, Positive-QTOF	splash10-0674-9430000000-fa59e73f15577715dc75	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 40V, Positive-QTOF	splash10-0670-9100000000-7b0555575d57d7122498	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

FDB014158

KNApSAcK ID

Not Available

Chemspider ID

2283375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3015189

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850021

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 Avocadyne (HMDB0035473)

MOL for HMDB0035473 (Avocadyne)

3D MOL for HMDB0035473 (Avocadyne)

3D SDF for HMDB0035473 (Avocadyne)

3D-SDF for HMDB0035473 (Avocadyne)

PDB for HMDB0035473 (Avocadyne)

3D PDB for HMDB0035473 (Avocadyne)

SMILES for HMDB0035473 (Avocadyne)

INCHI for HMDB0035473 (Avocadyne)

Structure for HMDB0035473 (Avocadyne)

3D Structure for HMDB0035473 (Avocadyne)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra