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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:36 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031042

Secondary Accession Numbers

HMDB31042

Metabolite Identification

Common Name

Avocadene

Description

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

Structure

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

HMDB0031042
     RDKit          3D
Avocadene
 54 53  0  0  0  0  0  0  0  0999 V2000
   -6.2465   -0.5496    3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    0.0344    2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -0.2695    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.9643   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.3334   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    0.1002    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.6178   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    1.0917   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.6019   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.5508   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.7054   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -0.6793   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.0073    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.0851    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -1.4406    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    0.6884    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    0.6730    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    1.1821    1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -0.7095    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -1.2170   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743   -0.3465    4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -1.2225    3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    0.7030    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    0.7042    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -0.8844    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -1.2913   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324   -1.9589    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    0.5657   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.9653   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    1.0231    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.7029    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    1.4687   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -0.2487   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.2760    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.9246    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    2.3428   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    2.2873   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.2973   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.9809   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.4224   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -1.3108   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.3058   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -1.7724   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    1.0285    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.5559    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.3359    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.8658    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.3422   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.7607   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    1.3254   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.4387    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252   -0.6326    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.4317    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -0.4663   -1.3897 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
  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
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
M  END


  Mrv0541 05061305412D          

 20 19  0  0  0  0            999 V2000
   -9.2664   -5.0013    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  2  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>
HMDB0031042

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2

> <INCHI_KEY>
DFEHQWFIOMAGBM-UHFFFAOYSA-N

> <FORMULA>
C17H34O3

> <MOLECULAR_WEIGHT>
286.4501

> <EXACT_MASS>
286.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.695747508577625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.7463104646666663

> <ALOGPS_LOGS>
-3.87

> <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>
84.97939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031042
     RDKit          3D
Avocadene
 54 53  0  0  0  0  0  0  0  0999 V2000
   -6.2465   -0.5496    3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    0.0344    2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -0.2695    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.9643   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.3334   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    0.1002    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.6178   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    1.0917   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.6019   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.5508   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.7054   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -0.6793   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.0073    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.0851    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -1.4406    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    0.6884    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    0.6730    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    1.1821    1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -0.7095    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -1.2170   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743   -0.3465    4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -1.2225    3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    0.7030    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    0.7042    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -0.8844    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -1.2913   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324   -1.9589    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    0.5657   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.9653   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    1.0231    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.7029    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    1.4687   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -0.2487   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.2760    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.9246    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    2.3428   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    2.2873   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.2973   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.9809   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.4224   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -1.3108   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.3058   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -1.7724   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    1.0285    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.5559    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.3359    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.8658    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.3422   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.7607   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    1.3254   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.4387    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252   -0.6326    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.4317    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -0.4663   -1.3897 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
  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
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  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  -9.336   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    HMDB0031042
HETATM    1  C1  UNL     1      -6.246  -0.550   3.275  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.805   0.034   2.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.473  -0.269   0.880  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.668  -0.964  -0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.509  -0.333  -0.754  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.350   0.100   0.080  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.307   0.618  -0.943  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.077   1.092  -0.252  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.109   1.602  -1.296  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.270   0.551  -2.255  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.872  -0.705  -1.814  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.174  -0.679  -1.109  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.226  -0.007   0.203  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.622  -0.085   0.836  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.889  -1.441   0.968  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.628   0.688   0.070  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.015   0.673   0.638  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.107   1.182   1.919  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.609  -0.709   0.548  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.488  -1.217  -0.744  1.00  0.00           O  
HETATM   21  H1  UNL     1      -5.774  -0.347   4.226  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.086  -1.222   3.182  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.999   0.703   2.254  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.900   0.704   0.459  1.00  0.00           H  
HETATM   25  H5  UNL     1      -7.410  -0.884   1.049  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.359  -1.291  -0.992  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.332  -1.959   0.359  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.903   0.566  -1.361  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.085  -0.965  -1.615  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.594   1.023   0.688  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.904  -0.703   0.672  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.792   1.469  -1.454  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.078  -0.249  -1.570  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.627   0.276   0.349  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.267   1.925   0.465  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.751   2.343  -1.953  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.656   2.287  -0.937  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.673   0.297  -2.847  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.923   0.981  -3.085  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.980  -1.422  -2.709  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.179  -1.311  -1.145  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.968  -0.306  -1.820  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.485  -1.772  -0.970  1.00  0.00           H  
HETATM   44  H24 UNL     1       1.939   1.028   0.277  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.546  -0.556   0.931  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.494   0.336   1.876  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.048  -1.866   1.278  1.00  0.00           H  
HETATM   48  H28 UNL     1       4.650   0.342  -1.002  1.00  0.00           H  
HETATM   49  H29 UNL     1       4.286   1.761  -0.003  1.00  0.00           H  
HETATM   50  H30 UNL     1       6.686   1.325  -0.020  1.00  0.00           H  
HETATM   51  H31 UNL     1       5.955   0.439   2.561  1.00  0.00           H  
HETATM   52  H32 UNL     1       7.725  -0.633   0.756  1.00  0.00           H  
HETATM   53  H33 UNL     1       6.148  -1.432   1.238  1.00  0.00           H  
HETATM   54  H34 UNL     1       6.511  -0.466  -1.390  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   16   46
CONECT   15   47
CONECT   16   17   48   49
CONECT   17   18   19   50
CONECT   18   51
CONECT   19   20   52   53
CONECT   20   54
END

HMDB0031042
     RDKit          3D
Avocadene
 54 53  0  0  0  0  0  0  0  0999 V2000
   -6.2465   -0.5496    3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    0.0344    2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -0.2695    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.9643   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.3334   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    0.1002    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.6178   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    1.0917   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.6019   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.5508   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.7054   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -0.6793   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.0073    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.0851    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -1.4406    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    0.6884    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    0.6730    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    1.1821    1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -0.7095    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -1.2170   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743   -0.3465    4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -1.2225    3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987    0.7030    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    0.7042    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -0.8844    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -1.2913   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324   -1.9589    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    0.5657   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.9653   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    1.0231    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.7029    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    1.4687   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -0.2487   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.2760    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.9246    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    2.3428   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    2.2873   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.2973   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.9809   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.4224   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -1.3108   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.3058   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -1.7724   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    1.0285    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.5559    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.3359    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.8658    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.3422   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    1.7607   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    1.3254   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.4387    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252   -0.6326    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.4317    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106   -0.4663   -1.3897 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
  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
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₃₄O₃

Average Molecular Weight

286.4501

Monoisotopic Molecular Weight

286.250794954

IUPAC Name

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

Traditional Name

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

CAS Registry Number

83797-45-9

SMILES

OCC(O)CC(O)CCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2

InChI Key

DFEHQWFIOMAGBM-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
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

Cytoplasm (HMDB: HMDB0031042)
Cell membrane (HMDB: HMDB0031042)

Biofluid or Excreta

Urine (HMDB: HMDB0031042)

Cellular substructure

Extracellular (HMDB: HMDB0031042)
Membrane (HMDB: HMDB0031042)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031042)

Source

Endogenous

Endogenous (HMDB: HMDB0031042)

Plant

Plant (HMDB: HMDB0031042)

Animal

Animal (HMDB: HMDB0031042)

Exogenous

Food

Food (HMDB: HMDB0031042)

Vegetable

Fruit vegetable

Avocado (FooDB: FOOD00130)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031042)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031042)

Cellular process

Cell signaling (HMDB: HMDB0031042)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031042)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031042)

Nutrient

Nutrient (HMDB: HMDB0031042)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031042)

Emulsifier (HMDB: HMDB0031042)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	68 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.48 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	0.039 g/L	ALOGPS
logP	4.34	ALOGPS
logP	3.75	ChemAxon
logS	-3.9	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	15	ChemAxon
Refractivity	84.98 m³·mol⁻¹	ChemAxon
Polarizability	36.7 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]+	174.913	31661259
DarkChem	[M-H]-	172.077	31661259
DeepCCS	[M+H]+	172.542	30932474
DeepCCS	[M-H]-	170.049	30932474
DeepCCS	[M-2H]-	204.788	30932474
DeepCCS	[M+Na]+	180.002	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	176.9	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	179.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avocadene	OCC(O)CC(O)CCCCCCCCCCCC=C	3160.2	Standard polar	33892256
Avocadene	OCC(O)CC(O)CCCCCCCCCCCC=C	2146.4	Standard non polar	33892256
Avocadene	OCC(O)CC(O)CCCCCCCCCCCC=C	2355.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avocadene,1TMS,isomer #1	C=CCCCCCCCCCCCC(O)CC(O)CO[Si](C)(C)C	2383.3	Semi standard non polar	33892256
Avocadene,1TMS,isomer #2	C=CCCCCCCCCCCCC(O)CC(CO)O[Si](C)(C)C	2342.6	Semi standard non polar	33892256
Avocadene,1TMS,isomer #3	C=CCCCCCCCCCCCC(CC(O)CO)O[Si](C)(C)C	2346.7	Semi standard non polar	33892256
Avocadene,2TMS,isomer #1	C=CCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C)O[Si](C)(C)C	2383.9	Semi standard non polar	33892256
Avocadene,2TMS,isomer #2	C=CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C)O[Si](C)(C)C	2394.5	Semi standard non polar	33892256
Avocadene,2TMS,isomer #3	C=CCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C)O[Si](C)(C)C	2353.6	Semi standard non polar	33892256
Avocadene,3TMS,isomer #1	C=CCCCCCCCCCCCC(CC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2392.3	Semi standard non polar	33892256
Avocadene,1TBDMS,isomer #1	C=CCCCCCCCCCCCC(O)CC(O)CO[Si](C)(C)C(C)(C)C	2609.5	Semi standard non polar	33892256
Avocadene,1TBDMS,isomer #2	C=CCCCCCCCCCCCC(O)CC(CO)O[Si](C)(C)C(C)(C)C	2588.6	Semi standard non polar	33892256
Avocadene,1TBDMS,isomer #3	C=CCCCCCCCCCCCC(CC(O)CO)O[Si](C)(C)C(C)(C)C	2586.6	Semi standard non polar	33892256
Avocadene,2TBDMS,isomer #1	C=CCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2838.2	Semi standard non polar	33892256
Avocadene,2TBDMS,isomer #2	C=CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2839.9	Semi standard non polar	33892256
Avocadene,2TBDMS,isomer #3	C=CCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2824.7	Semi standard non polar	33892256
Avocadene,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	3061.6	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 - Avocadene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0303-9460000000-3dace0e528a4685a0099	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadene GC-MS (3 TMS) - 70eV, Positive	splash10-0550-9342700000-5681306f3f3da18f4a3e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadene 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 - Avocadene 10V, Positive-QTOF	splash10-014r-0090000000-bdd98d24045e68647ce2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 20V, Positive-QTOF	splash10-0i00-5390000000-ac687d58f3b652908ceb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 40V, Positive-QTOF	splash10-0a4i-9770000000-26d7c74cf7d365f96770	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 10V, Negative-QTOF	splash10-000i-1090000000-1934acc4cf3e276250f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 20V, Negative-QTOF	splash10-0a6r-7090000000-a3a08bed15eba0b5b5d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 40V, Negative-QTOF	splash10-0a4i-9030000000-d4562d20395553016219	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 10V, Negative-QTOF	splash10-05n0-4090000000-a89d6564fed0f20f349d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 20V, Negative-QTOF	splash10-0006-9040000000-14c6be4dacabfa0047ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 40V, Negative-QTOF	splash10-052o-9160000000-915941a84819e80de36c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 10V, Positive-QTOF	splash10-00kr-1190000000-dbcdf9e363f19f63b497	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 20V, Positive-QTOF	splash10-0apr-9230000000-3923d514c48469171d2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 40V, Positive-QTOF	splash10-0a4i-9100000000-eb046af159a5a8d4376d	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

FDB003037

KNApSAcK ID

C00054700

Chemspider ID

139494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

158573

PDB ID

Not Available

ChEBI ID

582699

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824371

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 Avocadene (HMDB0031042)

MOL for HMDB0031042 (Avocadene)

3D MOL for HMDB0031042 (Avocadene)

3D SDF for HMDB0031042 (Avocadene)

3D-SDF for HMDB0031042 (Avocadene)

PDB for HMDB0031042 (Avocadene)

3D PDB for HMDB0031042 (Avocadene)

SMILES for HMDB0031042 (Avocadene)

INCHI for HMDB0031042 (Avocadene)

Structure for HMDB0031042 (Avocadene)

3D Structure for HMDB0031042 (Avocadene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra