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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:39 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031048

Secondary Accession Numbers

HMDB31048

Metabolite Identification

Common Name

Avocadyne 1-acetate

Description

Avocadyne 1-acetate, also known as 2,4-dihydroxy-hdyac, 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 Avocadyne 1-acetate.

Structure

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

HMDB0031048
     RDKit          3D
Avocadyne 1-acetate
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.7590    2.3157   -2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    1.2840   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    0.0445   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -0.9191   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291   -0.5026    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    0.6706    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.4986   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.6769    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -0.7284   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.8528   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -1.7785    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -0.5535    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.2723    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.3442    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -2.6012    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -1.1574    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.0500    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    0.2390    1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853    1.2192   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    2.2459   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    2.1108   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4800    3.2746   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    1.0252   -1.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989    3.2274   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    0.2546   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.4431   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -1.8324   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -1.2779   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -1.4078    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3656    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    1.6403    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    0.7744    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.4102    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    0.4641   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.5891    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.4595    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.2470   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -0.9504   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -2.7917   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.9694   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.7484    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -2.6989    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.3615    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -0.6598    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.1107   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    0.6036    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -1.4519    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.6031   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -1.3480   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -2.0787    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -0.2386   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090    0.8656    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    0.8875   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    1.7332    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9142    3.2102   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584    4.2453   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2830    3.2875   -0.7422 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
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
M  END

  Mrv0541 05061305412D          

 23 22  0  0  0  0            999 V2000
  -10.5039   -4.8908    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  3  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>
HMDB0031048

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3

> <INCHI_KEY>
JAKAZHIACKJNNB-UHFFFAOYSA-N

> <FORMULA>
C19H34O4

> <MOLECULAR_WEIGHT>
326.4709

> <EXACT_MASS>
326.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.36824636854105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.6842690976666654

> <ALOGPS_LOGS>
-4.46

> <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>
92.54839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031048
     RDKit          3D
Avocadyne 1-acetate
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.7590    2.3157   -2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    1.2840   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    0.0445   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -0.9191   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291   -0.5026    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    0.6706    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.4986   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.6769    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -0.7284   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.8528   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -1.7785    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -0.5535    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.2723    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.3442    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -2.6012    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -1.1574    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.0500    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    0.2390    1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853    1.2192   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    2.2459   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    2.1108   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4800    3.2746   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    1.0252   -1.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989    3.2274   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    0.2546   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.4431   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -1.8324   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -1.2779   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -1.4078    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3656    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    1.6403    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    0.7744    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.4102    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    0.4641   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.5891    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.4595    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.2470   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -0.9504   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -2.7917   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.9694   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.7484    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -2.6989    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.3615    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -0.6598    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.1107   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    0.6036    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -1.4519    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.6031   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -1.3480   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -2.0787    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -0.2386   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090    0.8656    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    0.8875   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    1.7332    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9142    3.2102   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584    4.2453   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2830    3.2875   -0.7422 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
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  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  -9.129   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    HMDB0031048
HETATM    1  C1  UNL     1       5.759   2.316  -2.321  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.301   1.284  -1.988  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.958   0.044  -1.628  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.177  -0.919  -0.819  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.729  -0.503   0.531  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.822   0.671   0.623  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.534   0.499  -0.114  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.723  -0.677   0.398  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.470  -0.728  -0.424  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.535  -1.853  -0.053  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.064  -1.778   1.370  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.673  -0.554   1.727  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.942  -0.272   0.950  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.984  -1.344   1.104  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.442  -2.601   0.666  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.177  -1.157   0.252  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.010   0.050   0.365  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.498   0.239   1.631  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.485   1.219  -0.366  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.445   2.246  -0.614  1.00  0.00           O  
HETATM   21  C18 UNL     1      -6.580   2.111  -1.362  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.480   3.275  -1.520  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.869   1.025  -1.913  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.299   3.227  -2.612  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.976   0.255  -1.172  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.239  -0.443  -2.614  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.837  -1.832  -0.663  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.303  -1.278  -1.423  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.238  -1.408   0.996  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.652  -0.366   1.180  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.267   1.640   0.351  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.580   0.774   1.733  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.910   1.410   0.101  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.676   0.464  -1.189  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.313  -1.589   0.357  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.488  -0.459   1.459  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.958   0.247  -0.484  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.800  -0.950  -1.481  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.163  -2.792  -0.116  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.235  -1.969  -0.810  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.024  -1.748   1.984  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.429  -2.699   1.731  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.067   0.361   1.693  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.995  -0.660   2.802  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.797   0.111  -0.053  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.381   0.604   1.555  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.230  -1.452   2.168  1.00  0.00           H  
HETATM   48  H25 UNL     1      -2.500  -2.603  -0.308  1.00  0.00           H  
HETATM   49  H26 UNL     1      -3.876  -1.348  -0.837  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.834  -2.079   0.438  1.00  0.00           H  
HETATM   51  H28 UNL     1      -6.005  -0.239  -0.235  1.00  0.00           H  
HETATM   52  H29 UNL     1      -5.009   0.866   2.191  1.00  0.00           H  
HETATM   53  H30 UNL     1      -4.009   0.887  -1.317  1.00  0.00           H  
HETATM   54  H31 UNL     1      -3.687   1.733   0.197  1.00  0.00           H  
HETATM   55  H32 UNL     1      -7.914   3.210  -2.545  1.00  0.00           H  
HETATM   56  H33 UNL     1      -6.958   4.245  -1.463  1.00  0.00           H  
HETATM   57  H34 UNL     1      -8.283   3.287  -0.742  1.00  0.00           H  
CONECT    1    2    2    2   24
CONECT    2    3
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   16   47
CONECT   15   48
CONECT   16   17   49   50
CONECT   17   18   19   51
CONECT   18   52
CONECT   19   20   53   54
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   55   56   57
END

HMDB0031048
     RDKit          3D
Avocadyne 1-acetate
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.7590    2.3157   -2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    1.2840   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    0.0445   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -0.9191   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291   -0.5026    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    0.6706    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.4986   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.6769    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -0.7284   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.8528   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -1.7785    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -0.5535    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.2723    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.3442    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -2.6012    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -1.1574    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.0500    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    0.2390    1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853    1.2192   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    2.2459   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    2.1108   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4800    3.2746   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    1.0252   -1.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989    3.2274   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    0.2546   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.4431   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373   -1.8324   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -1.2779   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -1.4078    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3656    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    1.6403    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    0.7744    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.4102    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    0.4641   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.5891    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.4595    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.2470   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -0.9504   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -2.7917   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.9694   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.7484    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -2.6989    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.3615    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -0.6598    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.1107   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    0.6036    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -1.4519    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.6031   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -1.3480   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -2.0787    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -0.2386   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090    0.8656    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    0.8875   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    1.7332    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9142    3.2102   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584    4.2453   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2830    3.2875   -0.7422 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
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Avocadyne 1-acetic acid	Generator
2,4-Dihydroxyheptadec-16-ynyl acetate	HMDB
2,4-Dihydroxy-hdyac	HMDB

Chemical Formula

C₁₉H₃₄O₄

Average Molecular Weight

326.4709

Monoisotopic Molecular Weight

326.245709576

IUPAC Name

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

Traditional Name

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

CAS Registry Number

24607-06-5

SMILES

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

InChI Identifier

InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3

InChI Key

JAKAZHIACKJNNB-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
Acetylide
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: HMDB0031048)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031048)

Source

Endogenous

Endogenous (HMDB: HMDB0031048)

Plant

Plant (HMDB: HMDB0031048)

Animal

Animal (HMDB: HMDB0031048)

Exogenous

Food

Food (HMDB: HMDB0031048)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0031048)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031048)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031048)

Lipid metabolism pathway (HMDB: HMDB0031048)

Cellular process

Cell signaling (HMDB: HMDB0031048)

Biochemical process

Lipid transport (HMDB: HMDB0031048)

Role

Biological role

Energy source (HMDB: HMDB0031048)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031048)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	73 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.7 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	0.011 g/L	ALOGPS
logP	4.51	ALOGPS
logP	3.68	ChemAxon
logS	-4.5	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	16	ChemAxon
Refractivity	92.55 m³·mol⁻¹	ChemAxon
Polarizability	40.37 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]+	184.213	31661259
DarkChem	[M-H]-	181.83	31661259
DeepCCS	[M+H]+	175.412	30932474
DeepCCS	[M-H]-	173.054	30932474
DeepCCS	[M-2H]-	206.889	30932474
DeepCCS	[M+Na]+	182.0	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	185.2	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	188.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avocadyne 1-acetate	CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C	3736.3	Standard polar	33892256
Avocadyne 1-acetate	CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C	2292.7	Standard non polar	33892256
Avocadyne 1-acetate	CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C	2481.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avocadyne 1-acetate,1TMS,isomer #1	C#CCCCCCCCCCCCC(O)CC(COC(C)=O)O[Si](C)(C)C	2454.0	Semi standard non polar	33892256
Avocadyne 1-acetate,1TMS,isomer #2	C#CCCCCCCCCCCCC(CC(O)COC(C)=O)O[Si](C)(C)C	2467.8	Semi standard non polar	33892256
Avocadyne 1-acetate,2TMS,isomer #1	C#CCCCCCCCCCCCC(CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2477.6	Semi standard non polar	33892256
Avocadyne 1-acetate,1TBDMS,isomer #1	C#CCCCCCCCCCCCC(O)CC(COC(C)=O)O[Si](C)(C)C(C)(C)C	2716.1	Semi standard non polar	33892256
Avocadyne 1-acetate,1TBDMS,isomer #2	C#CCCCCCCCCCCCC(CC(O)COC(C)=O)O[Si](C)(C)C(C)(C)C	2711.1	Semi standard non polar	33892256
Avocadyne 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	2969.4	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 - Avocadyne 1-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9572000000-aa5d5d09c450360f7e1d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadyne 1-acetate GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9112100000-6e0cd75d1cfb6fd706a2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadyne 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 - Avocadyne 1-acetate Linear Ion Trap , negative-QTOF	splash10-001i-0910000000-9fb0d83e4509eea7c2fb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , negative-QTOF	splash10-001i-0910000000-4e12c3a08880acc6fa59	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , negative-QTOF	splash10-001i-0910000000-70233cb3540d09be0aa7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-05tb-0192000000-dd6595e8a53598cfcfd1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-0ab9-0192000000-f03d67c666bb914c6519	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-0019-0069000000-b04efb2b09b3e03f8cfe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-001r-0069000000-474190e816c2d6ae0fa8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-000b-0191000000-34cf0c99c73bcfe139ce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-00xr-0197000000-ff0a2a8d26642ad24e41	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-00fs-0139000000-f79ec3eac87509c57da0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-0006-0090000000-1991ac819c299fa7607e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate Linear Ion Trap , positive-QTOF	splash10-0006-0090000000-877922ffa0c178584fbd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate 40V, Positive-QTOF	splash10-015c-9320000000-3ab3529b03e4a4c08306	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate 10V, Positive-QTOF	splash10-0532-7951000000-90f078c21a7995afea83	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avocadyne 1-acetate 20V, Positive-QTOF	splash10-05nb-9641000000-133b19b294078021fc6d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 10V, Positive-QTOF	splash10-0a6r-1189000000-22b36f7566285b935bce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 20V, Positive-QTOF	splash10-0aov-1491000000-dd30950f3dc0d4747eed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 40V, Positive-QTOF	splash10-06tf-7980000000-bdb585621862c0d2c375	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 10V, Negative-QTOF	splash10-0a6r-9146000000-b6bc4284029d83feab16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 20V, Negative-QTOF	splash10-0a4i-9120000000-274347620e9893e10554	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 40V, Negative-QTOF	splash10-0a4i-9010000000-76dfe29ea586a748e1e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 10V, Positive-QTOF	splash10-0ar3-1294000000-85134202f6ef6c518369	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 20V, Positive-QTOF	splash10-05no-6290000000-c046ce7e94daf09809a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 40V, Positive-QTOF	splash10-05mk-9200000000-f87dd4533d457a7f8d44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 1-acetate 10V, Negative-QTOF	splash10-0a4i-9010000000-76b7e6e011673e074d40	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

FDB003043

KNApSAcK ID

Not Available

Chemspider ID

3173029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3952079

PDB ID

Not Available

ChEBI ID

920054

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588251

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 1-acetate (HMDB0031048)

MOL for HMDB0031048 (Avocadyne 1-acetate)

3D MOL for HMDB0031048 (Avocadyne 1-acetate)

3D SDF for HMDB0031048 (Avocadyne 1-acetate)

3D-SDF for HMDB0031048 (Avocadyne 1-acetate)

PDB for HMDB0031048 (Avocadyne 1-acetate)

3D PDB for HMDB0031048 (Avocadyne 1-acetate)

SMILES for HMDB0031048 (Avocadyne 1-acetate)

INCHI for HMDB0031048 (Avocadyne 1-acetate)

Structure for HMDB0031048 (Avocadyne 1-acetate)

3D Structure for HMDB0031048 (Avocadyne 1-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra