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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:58 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032470

Secondary Accession Numbers

HMDB32470

Metabolite Identification

Common Name

Phytyl acetate

Description

Phytyl acetate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a significant number of articles have been published on Phytyl acetate.

Structure

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

HMDB0032470
     RDKit          3D
Phytyl acetate
 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.5013    0.1959    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0814   -0.2410   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889   -1.3125    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112    0.4865   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    0.0651   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -0.0299    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    0.6875    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    1.6175   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    0.6103    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    0.1780    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.1588    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -1.6909    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -1.8003    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -1.2897   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.1491   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    0.4870   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    0.2356   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    0.6427   -3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.8826   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -1.1167    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.0822    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    0.1654    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.2736    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    0.6506   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9465    0.6598   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0829   -0.6499    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4242    0.9247    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    0.8244   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.9188   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -0.7046    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    2.3690   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    2.1434   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    1.0750   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    1.6547    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.0146    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.2021    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.9631    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -1.1825   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.9039    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.8446    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -2.0782    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.8564    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.5914    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -1.5546   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -1.9994   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.6816    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    0.6245   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    1.6102   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.0439   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.2094   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.2458   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    1.2090   -3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -0.2742   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.8330   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.9898   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -2.0342    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.4547    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.8746    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.4618    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -0.7666    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.8562    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    1.6965    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.9995    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.1199   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -0.2100   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    1.3972   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 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
 22 23  1  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
M  END


  Mrv0541 05061306322D          

 24 23  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22  6  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032470

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+

> <INCHI_KEY>
JIGCTXHIECXYRJ-LTGZKZEYSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.5677

> <EXACT_MASS>
338.318480588

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69599824016343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate

> <ALOGPS_LOGP>
8.22

> <JCHEM_LOGP>
7.479675700333335

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434723599962

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
105.38879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032470
     RDKit          3D
Phytyl acetate
 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.5013    0.1959    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0814   -0.2410   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889   -1.3125    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112    0.4865   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    0.0651   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -0.0299    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    0.6875    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    1.6175   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    0.6103    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    0.1780    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.1588    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -1.6909    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -1.8003    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -1.2897   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.1491   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    0.4870   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    0.2356   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    0.6427   -3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.8826   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -1.1167    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.0822    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    0.1654    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.2736    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    0.6506   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9465    0.6598   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0829   -0.6499    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4242    0.9247    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    0.8244   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.9188   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -0.7046    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    2.3690   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    2.1434   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    1.0750   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    1.6547    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.0146    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.2021    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.9631    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -1.1825   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.9039    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.8446    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -2.0782    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.8564    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.5914    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -1.5546   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -1.9994   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.6816    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    0.6245   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    1.6102   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.0439   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.2094   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.2458   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    1.2090   -3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -0.2742   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.8330   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.9898   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -2.0342    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.4547    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.8746    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.4618    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -0.7666    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.8562    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    1.6965    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.9995    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.1199   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -0.2100   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    1.3972   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 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
 22 23  1  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.034  -3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699  -3.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.636  -3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.971  -3.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.972  -0.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.972  -2.255   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.305  -3.025   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.638  -3.025   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   22                                                            
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   18                                                       
CONECT   11    7   19                                                       
CONECT   12    8   19                                                       
CONECT   13    8   20                                                       
CONECT   14    9   20                                                       
CONECT   15    9   21                                                       
CONECT   16   17   21                                                       
CONECT   17   16   24                                                       
CONECT   18    1    2   10                                                  
CONECT   19    3   11   12                                                  
CONECT   20    4   13   14                                                  
CONECT   21    5   15   16                                                  
CONECT   22    6   23   24                                                  
CONECT   23   22                                                            
CONECT   24   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0032470
HETATM    1  C1  UNL     1      -9.501   0.196   0.124  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.081  -0.241  -0.117  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.689  -1.313   0.412  1.00  0.00           O  
HETATM    4  O2  UNL     1      -7.211   0.487  -0.887  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.858   0.065  -1.114  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.150  -0.030   0.197  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.067   0.687   0.487  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.561   1.618  -0.560  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.355   0.610   1.770  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.911   0.178   1.627  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.762  -1.159   1.012  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.400  -1.691   0.812  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.450  -1.800   2.043  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.393  -1.290  -0.367  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.691   0.149  -0.564  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.560   0.487  -1.704  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.980   0.236  -1.791  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.484   0.643  -3.185  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.735  -0.883  -1.271  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.855  -1.117   0.181  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.536  -0.082   1.006  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.985   0.165   0.770  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.383   1.274   1.788  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.435   0.651  -0.547  1.00  0.00           C  
HETATM   25  H1  UNL     1      -9.946   0.660  -0.756  1.00  0.00           H  
HETATM   26  H2  UNL     1     -10.083  -0.650   0.501  1.00  0.00           H  
HETATM   27  H3  UNL     1      -9.424   0.925   0.983  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.363   0.824  -1.722  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.887  -0.919  -1.604  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.497  -0.705   0.989  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.356   2.369  -0.839  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.651   2.143  -0.264  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.344   1.075  -1.525  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.320   1.655   2.190  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.834  -0.015   2.522  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.515   0.202   2.694  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.362   0.963   1.110  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.270  -1.183  -0.003  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.388  -1.904   1.598  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.603  -2.845   0.574  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.107  -2.078   2.943  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.052  -0.856   2.197  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.207  -2.591   1.872  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.305  -1.555  -1.277  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.231  -1.999  -0.477  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.946   0.682   0.384  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.321   0.625  -0.837  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.412   1.610  -1.975  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.995   0.044  -2.623  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.401   1.209  -1.172  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.382   1.246  -3.167  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.684   1.209  -3.729  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.652  -0.274  -3.802  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.236  -1.833  -1.685  1.00  0.00           H  
HETATM   55  H31 UNL     1       4.769  -0.990  -1.721  1.00  0.00           H  
HETATM   56  H32 UNL     1       4.564  -2.034   0.258  1.00  0.00           H  
HETATM   57  H33 UNL     1       2.985  -1.455   0.738  1.00  0.00           H  
HETATM   58  H34 UNL     1       3.956   0.875   1.063  1.00  0.00           H  
HETATM   59  H35 UNL     1       4.475  -0.462   2.078  1.00  0.00           H  
HETATM   60  H36 UNL     1       6.547  -0.767   1.076  1.00  0.00           H  
HETATM   61  H37 UNL     1       6.391   0.856   2.811  1.00  0.00           H  
HETATM   62  H38 UNL     1       7.347   1.696   1.468  1.00  0.00           H  
HETATM   63  H39 UNL     1       5.548   1.999   1.739  1.00  0.00           H  
HETATM   64  H40 UNL     1       5.691   1.120  -1.191  1.00  0.00           H  
HETATM   65  H41 UNL     1       6.882  -0.210  -1.105  1.00  0.00           H  
HETATM   66  H42 UNL     1       7.281   1.397  -0.438  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   31   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   14   40
CONECT   13   41   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   19   50
CONECT   18   51   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   24   60
CONECT   23   61   62   63
CONECT   24   64   65   66
END

HMDB0032470
     RDKit          3D
Phytyl acetate
 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.5013    0.1959    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0814   -0.2410   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889   -1.3125    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2112    0.4865   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    0.0651   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -0.0299    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    0.6875    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    1.6175   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    0.6103    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    0.1780    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.1588    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -1.6909    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -1.8003    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -1.2897   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.1491   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    0.4870   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    0.2356   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    0.6427   -3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.8826   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -1.1167    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.0822    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    0.1654    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.2736    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    0.6506   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9465    0.6598   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0829   -0.6499    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4242    0.9247    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    0.8244   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.9188   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -0.7046    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    2.3690   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    2.1434   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    1.0750   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    1.6547    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.0146    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.2021    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.9631    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -1.1825   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.9039    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -2.8446    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -2.0782    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.8564    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.5914    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -1.5546   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -1.9994   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.6816    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    0.6245   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    1.6102   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.0439   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.2094   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.2458   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    1.2090   -3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -0.2742   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.8330   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.9898   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -2.0342    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.4547    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.8746    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.4618    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -0.7666    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.8562    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    1.6965    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.9995    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.1199   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -0.2100   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    1.3972   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 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
 22 23  1  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phytyl acetic acid	Generator
(2E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetate	HMDB
(e)-Phytyl acetate	HMDB
(R-(R,r-(e)))-3,7,11,15-tetramethylhexadec-2-enyl acetate	HMDB
3,7,11,15-Tetramethyl-acetate(2E)-2-hexadecen-1-ol	HMDB
Acetic acid 3,7,11,15-tetramethyl-hexadec-2-enyl ester	HMDB
(2E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetic acid	Generator

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Weight

338.5677

Monoisotopic Molecular Weight

338.318480588

IUPAC Name

(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate

Traditional Name

(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate

CAS Registry Number

10236-16-5

SMILES

CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O

InChI Identifier

InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+

InChI Key

JIGCTXHIECXYRJ-LTGZKZEYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0032470)
Cell membrane (HMDB: HMDB0032470)

Cellular substructure

Extracellular (HMDB: HMDB0032470)
Membrane (HMDB: HMDB0032470)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032470)

Source

Endogenous

Endogenous (HMDB: HMDB0032470)

Animal

Animal (HMDB: HMDB0032470)

Exogenous

Food

Food (HMDB: HMDB0032470)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032470)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032470)

Cellular process

Cell signaling (HMDB: HMDB0032470)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032470)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032470)

Nutrient

Nutrient (HMDB: HMDB0032470)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032470)

Emulsifier (HMDB: HMDB0032470)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.0e-05 g/L	ALOGPS
logP	8.22	ALOGPS
logP	7.48	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	105.39 m³·mol⁻¹	ChemAxon
Polarizability	44.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	187.716	31661259
DarkChem	[M-H]-	182.858	31661259
DeepCCS	[M+H]+	193.649	30932474
DeepCCS	[M-H]-	191.098	30932474
DeepCCS	[M-2H]-	224.301	30932474
DeepCCS	[M+Na]+	199.992	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	196.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytyl acetate	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O	2466.1	Standard polar	33892256
Phytyl acetate	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O	2089.6	Standard non polar	33892256
Phytyl acetate	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O	2237.7	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 - Phytyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9782000000-b30e1cd0458c7ebcac8a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytyl 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 10V, Positive-QTOF	splash10-000i-2196000000-69003e58fd8c4e2d23b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 20V, Positive-QTOF	splash10-004i-4690000000-6c27bed77e3bc54c0d9f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 40V, Positive-QTOF	splash10-0a4i-9620000000-a7847438431ee21feb26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 10V, Negative-QTOF	splash10-000i-6039000000-f47b0109e790ab622424	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 20V, Negative-QTOF	splash10-0a4i-9021000000-63bb158d3b31cbd0260c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 40V, Negative-QTOF	splash10-0a4i-9030000000-b50298a4a23761167838	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 10V, Positive-QTOF	splash10-00bi-2395000000-654cb8718922ba561a2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 20V, Positive-QTOF	splash10-0zi9-5930000000-697e6b1ef2b00e5f8335	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 40V, Positive-QTOF	splash10-0api-9100000000-9c07c4dd5091e80a21c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 10V, Negative-QTOF	splash10-0a4i-9003000000-1b397fcfb6056c25bfb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-995316cfd01233c46244	2021-09-23	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

FDB010077

KNApSAcK ID

C00053682

Chemspider ID

4933940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6428538

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Phytyl acetate (HMDB0032470)

MOL for HMDB0032470 (Phytyl acetate)

3D MOL for HMDB0032470 (Phytyl acetate)

3D SDF for HMDB0032470 (Phytyl acetate)

3D-SDF for HMDB0032470 (Phytyl acetate)

PDB for HMDB0032470 (Phytyl acetate)

3D PDB for HMDB0032470 (Phytyl acetate)

SMILES for HMDB0032470 (Phytyl acetate)

INCHI for HMDB0032470 (Phytyl acetate)

Structure for HMDB0032470 (Phytyl acetate)

3D Structure for HMDB0032470 (Phytyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra