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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:39:49 UTC

Update Date

2022-03-07 02:54:35 UTC

HMDB ID

HMDB0035654

Secondary Accession Numbers

HMDB35654

Metabolite Identification

Common Name

Phytal

Description

Phytal 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. Thus, phytal is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on Phytal.

Structure

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

HMDB0035654
     RDKit          3D
Phytal
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.2756   -1.4429    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -0.2124    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419    0.9904    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0935    1.1344   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    2.2693   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.3969    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.2320    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -0.8809    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.2959   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.6004    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    0.4216   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.7975   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.0448   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    0.1698   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.2778   -2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -0.0097    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.1534    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    1.0047    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -0.2186    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -0.1001   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -0.3229    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247   -1.7317   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3645   -1.2456    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0327   -2.2924    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    1.8887    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    0.2874   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -0.9667    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5907    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -2.2471    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.5655    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.8462   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -1.8363   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.2176    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.4390   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.6703   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    1.8500    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    1.3693   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.5770   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -0.6281   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.7198   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.2779    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.9304   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5193    0.9591   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.7087   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.7093   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -0.9822    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0211    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    1.3685   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    2.1003    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.8951    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.9636    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -1.1586    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213    0.9361   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -0.8324   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.3706   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1339   -1.3944    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123    0.2341    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   -0.0180    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
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 13 41  1  0
 13 42  1  0
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 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END


  Mrv0541 05061308372D          

 21 20  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
   -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
    5.1631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
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 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035654

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+

> <INCHI_KEY>
RAFZYSUICBQABU-HMMYKYKNSA-N

> <FORMULA>
C20H38O

> <MOLECULAR_WEIGHT>
294.5151

> <EXACT_MASS>
294.292265838

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35595658459732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7,11,15-tetramethylhexadec-2-enal

> <ALOGPS_LOGP>
8.00

> <JCHEM_LOGP>
7.200208575666668

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.028462200789226

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
95.17929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3,7,11,15-tetramethylhexadec-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035654
     RDKit          3D
Phytal
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.2756   -1.4429    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -0.2124    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419    0.9904    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0935    1.1344   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    2.2693   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.3969    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.2320    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -0.8809    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.2959   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.6004    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    0.4216   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.7975   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.0448   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    0.1698   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.2778   -2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -0.0097    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.1534    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    1.0047    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -0.2186    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -0.1001   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -0.3229    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247   -1.7317   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3645   -1.2456    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0327   -2.2924    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    1.8887    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    0.2874   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -0.9667    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5907    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -2.2471    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.5655    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9929   -1.8363   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1260   -0.7093   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2587   -0.0211    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    1.3685   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    2.1003    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.8951    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1210   -1.1586    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213    0.9361   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -0.8324   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.3706   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1339   -1.3944    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123    0.2341    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   -0.0180    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
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 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 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     -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      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.638  -3.025   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    9   10                                                       
CONECT    7   11   12                                                       
CONECT    8   13   14                                                       
CONECT    9    6   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12    7   19                                                       
CONECT   13    8   19                                                       
CONECT   14    8   20                                                       
CONECT   15   16   20                                                       
CONECT   16   15   21                                                       
CONECT   17    1    2    9                                                  
CONECT   18    3   10   11                                                  
CONECT   19    4   12   13                                                  
CONECT   20    5   14   15                                                  
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0035654
HETATM    1  C1  UNL     1      -6.276  -1.443   0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.566  -0.212   0.912  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.942   0.990   0.554  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.094   1.134  -0.324  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.502   2.269  -0.702  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.393  -0.397   1.799  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.318  -1.232   1.241  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.572  -0.881   0.034  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.697   0.296  -0.024  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.407   1.600   0.213  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.117   0.422  -1.441  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.334  -0.797  -1.775  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.778  -1.045  -0.805  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.716   0.170  -0.832  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.206   0.278  -2.235  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.806  -0.010   0.206  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.734   1.153   0.233  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.828   1.005   1.269  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.678  -0.219   1.015  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.326  -0.100  -0.357  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.795  -0.323   2.028  1.00  0.00           C  
HETATM   22  H1  UNL     1      -6.025  -1.732  -0.569  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.364  -1.246   0.611  1.00  0.00           H  
HETATM   24  H3  UNL     1      -6.033  -2.292   1.122  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.443   1.889   0.882  1.00  0.00           H  
HETATM   26  H5  UNL     1      -7.658   0.287  -0.698  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.818  -0.967   2.690  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.117   0.591   2.199  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.815  -2.247   1.013  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.616  -1.566   2.094  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.318  -0.846  -0.835  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.993  -1.836  -0.247  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.785   0.218   0.624  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.786   2.439  -0.253  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.376   1.670  -0.263  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.452   1.850   1.266  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.560   1.369  -1.490  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.973   0.577  -2.162  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.090  -0.628  -2.817  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.942  -1.720  -1.877  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.429  -1.278   0.198  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.370  -1.930  -1.221  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.131   1.060  -0.548  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.519   0.959  -2.792  1.00  0.00           H  
HETATM   45  H24 UNL     1       3.203   0.709  -2.321  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.126  -0.709  -2.773  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.299  -0.982   0.140  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.259  -0.021   1.195  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.178   1.369  -0.756  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.190   2.100   0.517  1.00  0.00           H  
HETATM   51  H30 UNL     1       5.485   1.895   1.201  1.00  0.00           H  
HETATM   52  H31 UNL     1       4.397   0.964   2.287  1.00  0.00           H  
HETATM   53  H32 UNL     1       5.121  -1.159   1.030  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.621   0.936  -0.530  1.00  0.00           H  
HETATM   55  H34 UNL     1       7.155  -0.832  -0.457  1.00  0.00           H  
HETATM   56  H35 UNL     1       5.519  -0.371  -1.098  1.00  0.00           H  
HETATM   57  H36 UNL     1       7.134  -1.394   2.127  1.00  0.00           H  
HETATM   58  H37 UNL     1       7.712   0.234   1.690  1.00  0.00           H  
HETATM   59  H38 UNL     1       6.485  -0.018   3.046  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    6
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   11   33
CONECT   10   34   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   16   43
CONECT   15   44   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   21   53
CONECT   20   54   55   56
CONECT   21   57   58   59
END

HMDB0035654
     RDKit          3D
Phytal
 59 58  0  0  0  0  0  0  0  0999 V2000
   -6.2756   -1.4429    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -0.2124    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419    0.9904    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0935    1.1344   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    2.2693   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.3969    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.2320    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -0.8809    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.2959   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.6004    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    0.4216   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.7975   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.0448   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    0.1698   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.2778   -2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -0.0097    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.1534    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    1.0047    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -0.2186    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -0.1001   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -0.3229    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247   -1.7317   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3645   -1.2456    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0327   -2.2924    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    1.8887    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    0.2874   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -0.9667    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5907    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -2.2471    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -1.5655    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.8462   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -1.8363   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.2176    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.4390   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.6703   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    1.8500    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    1.3693   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    0.5770   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -0.6281   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.7198   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.2779    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.9304   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    1.0597   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    0.9591   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.7087   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.7093   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -0.9822    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0211    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    1.3685   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    2.1003    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.8951    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.9636    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -1.1586    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213    0.9361   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -0.8324   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.3706   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1339   -1.3944    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123    0.2341    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   -0.0180    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
 18 19  1  0
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phyten-1-al	HMDB
3,7,11,15-Tetramethyl-2-hexadecenal	HMDB
3,7,11,15-Tetramethylhexadec-2-enal	MeSH
Phytal	MeSH

Chemical Formula

C₂₀H₃₈O

Average Molecular Weight

294.5151

Monoisotopic Molecular Weight

294.292265838

IUPAC Name

(2E)-3,7,11,15-tetramethylhexadec-2-enal

Traditional Name

(2E)-3,7,11,15-tetramethylhexadec-2-enal

CAS Registry Number

13754-69-3

SMILES

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

InChI Identifier

InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+

InChI Key

RAFZYSUICBQABU-HMMYKYKNSA-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 aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Acyclic diterpenoids (LMPR0104010025 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035654)
Cell membrane (HMDB: HMDB0035654)

Cellular substructure

Extracellular (HMDB: HMDB0035654)
Membrane (HMDB: HMDB0035654)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035654)

Source

Endogenous

Endogenous (HMDB: HMDB0035654)

Plant

Plant (HMDB: HMDB0035654)

Animal

Animal (HMDB: HMDB0035654)

Exogenous

Food

Food (HMDB: HMDB0035654)

Vegetable

Leaf vegetable

New Zealand spinach (FooDB: FOOD00415)
Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035654)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035654)

Cellular process

Cell signaling (HMDB: HMDB0035654)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035654)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035654)

Nutrient

Nutrient (HMDB: HMDB0035654)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035654)

Emulsifier (HMDB: HMDB0035654)

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	5.5e-05 g/L	ALOGPS
logP	8	ALOGPS
logP	7.2	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	95.18 m³·mol⁻¹	ChemAxon
Polarizability	39.36 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]+	176.998	31661259
DarkChem	[M-H]-	170.734	31661259
DeepCCS	[M+H]+	184.534	30932474
DeepCCS	[M-H]-	181.984	30932474
DeepCCS	[M-2H]-	216.13	30932474
DeepCCS	[M+Na]+	192.419	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	189.9	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytal	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\C=O	2486.6	Standard polar	33892256
Phytal	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\C=O	2112.5	Standard non polar	33892256
Phytal	CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\C=O	2067.0	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 - Phytal GC-MS (Non-derivatized) - 70eV, Positive	splash10-003f-6940000000-549376df586f3fb55316	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytal 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 - Phytal 10V, Positive-QTOF	splash10-0002-1190000000-4d9a8277dc7b85a609ad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 20V, Positive-QTOF	splash10-054k-7970000000-41726ac8cd919ceae3f8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 40V, Positive-QTOF	splash10-0aor-9420000000-7bdf69fbf4883cf1a07f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 10V, Negative-QTOF	splash10-0006-0090000000-a41de645961703583170	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 20V, Negative-QTOF	splash10-0006-0090000000-3ec742b880f30c47b8c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 40V, Negative-QTOF	splash10-01td-4390000000-db0a2883c50eccd33252	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 10V, Positive-QTOF	splash10-0002-2390000000-6e99614941e985f77dec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 20V, Positive-QTOF	splash10-0771-6910000000-c03d819ff7c2f22880f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 40V, Positive-QTOF	splash10-0a5d-9100000000-c684c4e9169a0d854849	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 10V, Negative-QTOF	splash10-0006-0090000000-6d658432c679383af238	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 20V, Negative-QTOF	splash10-0006-0090000000-97e2cdd2d5d213bd81a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytal 40V, Negative-QTOF	splash10-002f-2290000000-28f89c02c36b8027ab3a	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

FDB014369

KNApSAcK ID

C00022118

Chemspider ID

13077575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14035234

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 ]
(). 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 Phytal (HMDB0035654)

MOL for HMDB0035654 (Phytal)

3D MOL for HMDB0035654 (Phytal)

3D SDF for HMDB0035654 (Phytal)

3D-SDF for HMDB0035654 (Phytal)

PDB for HMDB0035654 (Phytal)

3D PDB for HMDB0035654 (Phytal)

SMILES for HMDB0035654 (Phytal)

INCHI for HMDB0035654 (Phytal)

Structure for HMDB0035654 (Phytal)

3D Structure for HMDB0035654 (Phytal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra