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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

HMDB0031043

Secondary Accession Numbers

HMDB31043

Metabolite Identification

Common Name

Avocadene 1-acetate

Description

Avocadene 1-acetate, also known as 2,4-dihydroxy-hdeac, 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 Avocadene 1-acetate.

Structure

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

HMDB0031043
     RDKit          3D
Avocadene 1-acetate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.4821    3.7733   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.4837   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    1.4039   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    0.6981    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.1141   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -0.6223   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.8558   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.8844    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -1.0727    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -1.2841    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.9562    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.2775    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -0.4577    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.7838    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -2.1489    1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -0.3414    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -0.6864    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -2.0504    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -0.2040   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    1.1920   -0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    1.8368   -1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    3.3228   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    1.1329   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945    3.9886    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    4.5263   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920    2.2565   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246    1.8184    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1366    0.6748   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.0664    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.5010    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -0.4870   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.9948   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.9379   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.0624   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -2.4449   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -2.5833   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -2.9939    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.9636    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.2515    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    0.0486    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -2.3615    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -0.6278    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.3719   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.1738    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -2.3504    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.1359   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    0.6308    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.7448    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -0.2461    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -2.6990    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -0.8496   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.7633    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.1678    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.4697   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.6956   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740   -0.4969   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    3.6400   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    3.5634   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    3.8381   -1.1553 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
 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
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
M  END


  Mrv0541 05061305412D          

 23 22  0  0  0  0            999 V2000
  -10.5039   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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
 14 13  1  0  0  0  0
 17  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031043

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3

> <INCHI_KEY>
NLBYRERHXBTBBR-UHFFFAOYSA-N

> <FORMULA>
C19H36O4

> <MOLECULAR_WEIGHT>
328.4867

> <EXACT_MASS>
328.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.891817899053834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxyheptadec-16-en-1-yl acetate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.187435874999999

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.336743501337324

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.29766549997698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722735692963231

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
94.13089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxyheptadec-16-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031043
     RDKit          3D
Avocadene 1-acetate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.4821    3.7733   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.4837   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    1.4039   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    0.6981    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.1141   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -0.6223   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.8558   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.8844    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -1.0727    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -1.2841    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.9562    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.2775    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -0.4577    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.7838    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -2.1489    1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -0.3414    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -0.6864    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -2.0504    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -0.2040   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    1.1920   -0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    1.8368   -1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    3.3228   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    1.1329   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945    3.9886    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    4.5263   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920    2.2565   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246    1.8184    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1366    0.6748   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.0664    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.5010    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -0.4870   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.9948   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.9379   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.0624   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -2.4449   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -2.5833   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -2.9939    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.9636    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.2515    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    0.0486    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -2.3615    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -0.6278    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.3719   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.1738    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -2.3504    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.1359   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    0.6308    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.7448    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -0.2461    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -2.6990    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -0.8496   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.7633    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.1678    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.4697   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.6956   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740   -0.4969   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    3.6400   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    3.5634   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    3.8381   -1.1553 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
 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
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  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     -19.607 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.733  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.274  -9.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.940 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.606  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.273 -10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.939  -9.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.605 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.272  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.938 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.604  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.271 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.937  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.603 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.936 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.732 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.399 -10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.269  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.398  -9.899   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.399 -12.209   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.269  -8.359   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.398  -8.359   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.065  -9.899   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1    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   14                                                       
CONECT   14   13   18                                                       
CONECT   15   18   19                                                       
CONECT   16   19   23                                                       
CONECT   17    2   20   23                                                  
CONECT   18   14   15   21                                                  
CONECT   19   15   16   22                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0031043
HETATM    1  C1  UNL     1      -6.482   3.773  -0.689  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.293   2.484  -1.047  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.374   1.404  -0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.012   0.698   0.044  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.649   0.114  -1.257  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.383  -0.622  -1.410  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.250  -1.856  -0.630  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.300  -1.884   0.823  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.423  -1.073   1.670  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.970  -1.284   1.565  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.297  -0.956   0.285  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.192  -1.278   0.414  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.793  -0.458   1.508  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.282  -0.784   1.600  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.371  -2.149   1.866  1.00  0.00           O  
HETATM   16  C15 UNL     1       4.002  -0.341   0.378  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.478  -0.686   0.543  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.617  -2.050   0.707  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.193  -0.204  -0.701  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.037   1.192  -0.848  1.00  0.00           O  
HETATM   21  C18 UNL     1       6.619   1.837  -1.929  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.478   3.323  -2.124  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.270   1.133  -2.742  1.00  0.00           O  
HETATM   24  H1  UNL     1      -6.695   3.989   0.344  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.416   4.526  -1.433  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.092   2.257  -2.073  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.625   1.818   0.953  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.137   0.675  -0.386  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.089   0.066   0.915  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.269   1.501   0.320  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.521  -0.487  -1.671  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.599   0.995  -1.989  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.271  -0.938  -2.509  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.483   0.062  -1.305  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.249  -2.445  -0.932  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.469  -2.583  -1.025  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.941  -2.994   1.079  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.341  -1.964   1.250  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.758  -1.251   2.755  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.667   0.049   1.577  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.718  -2.362   1.789  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.497  -0.628   2.352  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.709  -1.372  -0.625  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.303   0.174   0.128  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.238  -2.350   0.764  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.712  -1.136  -0.532  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.624   0.631   1.375  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.416  -0.745   2.538  1.00  0.00           H  
HETATM   49  H26 UNL     1       3.682  -0.246   2.504  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.316  -2.699   1.068  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.642  -0.850  -0.514  1.00  0.00           H  
HETATM   52  H29 UNL     1       3.964   0.763   0.299  1.00  0.00           H  
HETATM   53  H30 UNL     1       5.906  -0.168   1.423  1.00  0.00           H  
HETATM   54  H31 UNL     1       5.898  -2.470  -0.129  1.00  0.00           H  
HETATM   55  H32 UNL     1       5.782  -0.696  -1.606  1.00  0.00           H  
HETATM   56  H33 UNL     1       7.274  -0.497  -0.664  1.00  0.00           H  
HETATM   57  H34 UNL     1       7.448   3.640  -2.591  1.00  0.00           H  
HETATM   58  H35 UNL     1       5.685   3.563  -2.852  1.00  0.00           H  
HETATM   59  H36 UNL     1       6.360   3.838  -1.155  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   16   49
CONECT   15   50
CONECT   16   17   51   52
CONECT   17   18   19   53
CONECT   18   54
CONECT   19   20   55   56
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   57   58   59
END

HMDB0031043
     RDKit          3D
Avocadene 1-acetate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.4821    3.7733   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.4837   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    1.4039   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    0.6981    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.1141   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -0.6223   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.8558   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.8844    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -1.0727    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -1.2841    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.9562    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.2775    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -0.4577    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.7838    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -2.1489    1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -0.3414    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -0.6864    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -2.0504    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -0.2040   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    1.1920   -0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192    1.8368   -1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    3.3228   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    1.1329   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945    3.9886    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    4.5263   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920    2.2565   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246    1.8184    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1366    0.6748   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.0664    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.5010    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -0.4870   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.9948   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.9379   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.0624   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -2.4449   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -2.5833   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -2.9939    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.9636    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.2515    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    0.0486    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -2.3615    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -0.6278    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.3719   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.1738    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -2.3504    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.1359   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    0.6308    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.7448    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -0.2461    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -2.6990    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -0.8496   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.7633    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.1678    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.4697   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.6956   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740   -0.4969   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    3.6400   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    3.5634   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    3.8381   -1.1553 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
 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
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Avocadene 1-acetic acid	Generator
2,4-Dihydroxyheptadec-16-enyl acetate	HMDB
2,4-Dihydroxy-hdeac	HMDB

Chemical Formula

C₁₉H₃₆O₄

Average Molecular Weight

328.4867

Monoisotopic Molecular Weight

328.26135964

IUPAC Name

2,4-dihydroxyheptadec-16-en-1-yl acetate

Traditional Name

2,4-dihydroxyheptadec-16-en-1-yl acetate

CAS Registry Number

24607-09-8

SMILES

CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3

InChI Key

NLBYRERHXBTBBR-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: HMDB0031043)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031043)

Source

Endogenous

Endogenous (HMDB: HMDB0031043)

Plant

Plant (HMDB: HMDB0031043)

Animal

Animal (HMDB: HMDB0031043)

Exogenous

Food

Food (HMDB: HMDB0031043)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031043)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031043)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031043)

Lipid metabolism pathway (HMDB: HMDB0031043)

Cellular process

Cell signaling (HMDB: HMDB0031043)

Biochemical process

Lipid transport (HMDB: HMDB0031043)

Role

Biological role

Energy source (HMDB: HMDB0031043)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031043)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	58 - 59 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.19 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	0.0034 g/L	ALOGPS
logP	4.74	ALOGPS
logP	4.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-2.7	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	17	ChemAxon
Refractivity	94.13 m³·mol⁻¹	ChemAxon
Polarizability	40.89 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]+	185.231	31661259
DarkChem	[M-H]-	182.435	31661259
DeepCCS	[M+H]+	178.786	30932474
DeepCCS	[M-H]-	176.428	30932474
DeepCCS	[M-2H]-	210.133	30932474
DeepCCS	[M+Na]+	185.306	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.7 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9476 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2867.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	278.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	714.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	713.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1510.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	554.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1733.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	489.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	319.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	223.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avocadene 1-acetate	CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C	3470.3	Standard polar	33892256
Avocadene 1-acetate	CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C	2259.8	Standard non polar	33892256
Avocadene 1-acetate	CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C	2456.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avocadene 1-acetate,1TMS,isomer #1	C=CCCCCCCCCCCCC(O)CC(COC(C)=O)O[Si](C)(C)C	2416.7	Semi standard non polar	33892256
Avocadene 1-acetate,1TMS,isomer #2	C=CCCCCCCCCCCCC(CC(O)COC(C)=O)O[Si](C)(C)C	2421.0	Semi standard non polar	33892256
Avocadene 1-acetate,2TMS,isomer #1	C=CCCCCCCCCCCCC(CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2446.6	Semi standard non polar	33892256
Avocadene 1-acetate,1TBDMS,isomer #1	C=CCCCCCCCCCCCC(O)CC(COC(C)=O)O[Si](C)(C)C(C)(C)C	2667.7	Semi standard non polar	33892256
Avocadene 1-acetate,1TBDMS,isomer #2	C=CCCCCCCCCCCCC(CC(O)COC(C)=O)O[Si](C)(C)C(C)(C)C	2676.2	Semi standard non polar	33892256
Avocadene 1-acetate,2TBDMS,isomer #1	C=CCCCCCCCCCCCC(CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2939.4	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 1-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-9371000000-1ccef8d0c9a0f022fce5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadene 1-acetate GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9111200000-2075aa48eec9a1043b5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadene 1-acetate 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 - Avocadene 1-acetate , positive-QTOF	splash10-000t-9500000000-0859d38621f981c443ff	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadene 1-acetate , positive-QTOF	splash10-0532-9300000000-cb6f5cc88cca709f8e80	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadene 1-acetate , positive-QTOF	splash10-000t-9720000000-e79c4447c5096cc4a83f	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 10V, Positive-QTOF	splash10-03fr-1189000000-3140121af6c80eb89eba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 20V, Positive-QTOF	splash10-0wml-1591000000-f05a0f372e9439fc06fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 40V, Positive-QTOF	splash10-052f-7890000000-f67fb583d8929a46be6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 10V, Negative-QTOF	splash10-0a6r-9146000000-a0fa6484055f7e6ad205	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 20V, Negative-QTOF	splash10-0a4i-9130000000-110700e79802879a6d9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 40V, Negative-QTOF	splash10-0a4i-9010000000-147a645d965d1bd58a1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 10V, Negative-QTOF	splash10-0a4i-9241000000-2b1d3d18f17aa60349ff	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 20V, Negative-QTOF	splash10-066r-7090000000-f260dd49e835e8a05dd6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 40V, Negative-QTOF	splash10-052r-6090000000-3d5da1fa53aab5b79006	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 10V, Positive-QTOF	splash10-01t9-3269000000-548815694916d3eccf08	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 20V, Positive-QTOF	splash10-0i0c-6491000000-f9750369c3f10d12d709	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadene 1-acetate 40V, Positive-QTOF	splash10-0apj-9200000000-641f739464bce907df5f	2021-09-25	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

FDB003038

KNApSAcK ID

Not Available

Chemspider ID

2859785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3624980

PDB ID

Not Available

ChEBI ID

967297

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588261

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 1-acetate (HMDB0031043)

MOL for HMDB0031043 (Avocadene 1-acetate)

3D MOL for HMDB0031043 (Avocadene 1-acetate)

3D SDF for HMDB0031043 (Avocadene 1-acetate)

3D-SDF for HMDB0031043 (Avocadene 1-acetate)

PDB for HMDB0031043 (Avocadene 1-acetate)

3D PDB for HMDB0031043 (Avocadene 1-acetate)

SMILES for HMDB0031043 (Avocadene 1-acetate)

INCHI for HMDB0031043 (Avocadene 1-acetate)

Structure for HMDB0031043 (Avocadene 1-acetate)

3D Structure for HMDB0031043 (Avocadene 1-acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra