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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:01:37 UTC

Update Date

2022-03-07 02:54:21 UTC

HMDB ID

HMDB0035083

Secondary Accession Numbers

HMDB35083

Metabolite Identification

Common Name

(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol

Description

(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 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 small amount of articles have been published on (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol.

Structure

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

HMDB0035083
     RDKit          3D
(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.9301    0.2037    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    0.1362   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    0.1753   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.6072   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130   -0.4221    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -0.5944   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.6204   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -1.2451   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.6107    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221   -1.3493    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.8128    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.0073    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.3130   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.6410   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -1.3153   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.1341    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.9383    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    0.4975    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    0.9757    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    2.4515    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    0.1219   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    0.2867    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970    0.1747    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.0541   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.8214    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    2.2985   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.8649   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.3788    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.0849   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.6112   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    0.3136   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -1.3558   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -2.3112    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.6228    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -2.0815    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.9238    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.4020    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    1.3068   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    2.1212    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.8746    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.6164   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -2.0420   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -1.8945   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -0.5695   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -0.8177    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -2.2705    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.3396    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -1.5336    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949    1.1698    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    2.7406   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    2.6691    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501    2.9664    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684   -0.1441   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -0.7703   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820    0.6397   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 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
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
M  END


  Mrv0541 05061308132D          

 21 20  0  0  0  0            999 V2000
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035083

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13-,19-15-

> <INCHI_KEY>
IQDXAJNQKSIPGB-ONPJFLAQSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.4834

> <EXACT_MASS>
290.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60627081949189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,10Z)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.966921002666666

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332120984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856635435302817

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.81179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,10Z)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035083
     RDKit          3D
(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.9301    0.2037    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    0.1362   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    0.1753   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.6072   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130   -0.4221    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -0.5944   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.6204   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -1.2451   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.6107    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221   -1.3493    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.8128    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.0073    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.3130   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.6410   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -1.3153   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.1341    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.9383    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    0.4975    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    0.9757    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    2.4515    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    0.1219   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    0.2867    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970    0.1747    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.0541   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.8214    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    2.2985   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.8649   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.3788    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.0849   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.6112   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    0.3136   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -1.3558   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -2.3112    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.6228    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -2.0815    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.9238    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.4020    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    1.3068   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    2.1212    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.8746    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.6164   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -2.0420   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -1.8945   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -0.5695   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -0.8177    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -2.2705    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.3396    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -1.5336    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949    1.1698    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    2.7406   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    2.6691    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501    2.9664    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684   -0.1441   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -0.7703   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820    0.6397   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 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
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  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       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   20                                                       
CONECT    8   11   12                                                       
CONECT    9   13   14                                                       
CONECT   10   15   16                                                       
CONECT   11    8   17                                                       
CONECT   12    8   18                                                       
CONECT   13    9   18                                                       
CONECT   14    9   19                                                       
CONECT   15   10   19                                                       
CONECT   16   10   20                                                       
CONECT   17    2    3   11                                                  
CONECT   18    4   12   13                                                  
CONECT   19    5   14   15                                                  
CONECT   20    6    7   16   21                                             
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0035083
HETATM    1  C1  UNL     1       6.930   0.204   0.551  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.123   0.136  -0.491  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.648   0.175  -0.271  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.226   1.607  -0.234  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.413  -0.422   0.966  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.007  -0.594  -1.401  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.493  -0.620  -1.277  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.039  -1.245  -0.038  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.356  -0.611   0.883  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.922  -1.349   2.148  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.981   0.813   0.791  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.539   1.007   0.811  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.155   0.313  -0.315  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.031  -0.641  -0.199  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.629  -1.315  -1.423  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.487  -1.134   1.116  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.995  -0.938   1.293  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.357   0.497   1.198  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.204   0.976   0.296  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.514   2.452   0.272  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.873   0.122  -0.702  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.598   0.287   1.570  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.997   0.175   0.383  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.550   0.054  -1.480  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.699   1.821   0.741  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.094   2.299  -0.243  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.492   1.865  -1.033  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.611  -1.379   0.924  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.244  -0.085  -2.342  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.397  -1.611  -1.426  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.041   0.314  -1.557  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.186  -1.356  -2.105  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.252  -2.311   0.192  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.573  -0.623   2.878  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.150  -2.082   1.839  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.786  -1.924   2.536  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.423   1.402   1.645  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.345   1.307  -0.111  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.649   2.121   0.580  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.972   0.875   1.794  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.859   0.616  -1.319  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.884  -2.042  -1.788  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.531  -1.895  -1.147  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.897  -0.569  -2.172  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.920  -0.818   1.981  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.377  -2.270   1.108  1.00  0.00           H  
HETATM   47  H26 UNL     1      -4.283  -1.340   2.303  1.00  0.00           H  
HETATM   48  H27 UNL     1      -4.564  -1.534   0.569  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.895   1.170   1.912  1.00  0.00           H  
HETATM   50  H29 UNL     1      -5.485   2.741  -0.807  1.00  0.00           H  
HETATM   51  H30 UNL     1      -6.477   2.669   0.751  1.00  0.00           H  
HETATM   52  H31 UNL     1      -4.650   2.966   0.740  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.268  -0.144  -1.569  1.00  0.00           H  
HETATM   54  H33 UNL     1      -6.300  -0.770  -0.162  1.00  0.00           H  
HETATM   55  H34 UNL     1      -6.782   0.640  -1.110  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3   24
CONECT    3    4    5    6
CONECT    4   25   26   27
CONECT    5   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   10   34   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   14   41
CONECT   14   15   16
CONECT   15   42   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   19   49
CONECT   19   20   21
CONECT   20   50   51   52
CONECT   21   53   54   55
END

HMDB0035083
     RDKit          3D
(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.9301    0.2037    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    0.1362   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    0.1753   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.6072   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130   -0.4221    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -0.5944   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.6204   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -1.2451   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.6107    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221   -1.3493    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.8128    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.0073    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.3130   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.6410   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -1.3153   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.1341    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.9383    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    0.4975    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    0.9757    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    2.4515    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    0.1219   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    0.2867    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970    0.1747    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.0541   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.8214    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    2.2985   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.8649   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.3788    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.0849   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.6112   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    0.3136   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -1.3558   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -2.3112    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.6228    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -2.0815    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.9238    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    1.4020    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    1.3068   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    2.1212    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.8746    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.6164   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -2.0420   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -1.8945   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -0.5695   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -0.8177    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -2.2705    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.3396    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -1.5336    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949    1.1698    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    2.7406   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    2.6691    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501    2.9664    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684   -0.1441   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -0.7703   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820    0.6397   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 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
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O

Average Molecular Weight

290.4834

Monoisotopic Molecular Weight

290.26096571

IUPAC Name

(6Z,10Z)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

Traditional Name

(6Z,10Z)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13-,19-15-

InChI Key

IQDXAJNQKSIPGB-ONPJFLAQSA-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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035083)

Source

Endogenous

Endogenous (HMDB: HMDB0035083)

Plant

Plant (HMDB: HMDB0035083)

Animal

Animal (HMDB: HMDB0035083)

Exogenous

Food

Food (HMDB: HMDB0035083)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035083)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035083)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035083)

Lipid metabolism pathway (HMDB: HMDB0035083)

Cellular process

Cell signaling (HMDB: HMDB0035083)

Biochemical process

Lipid transport (HMDB: HMDB0035083)

Role

Biological role

Energy source (HMDB: HMDB0035083)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035083)

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	0.0041 g/L	ALOGPS
logP	5.92	ALOGPS
logP	5.97	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.46	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	97.81 m³·mol⁻¹	ChemAxon
Polarizability	36.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.403	31661259
DarkChem	[M-H]-	171.357	31661259
DeepCCS	[M+H]+	181.171	30932474
DeepCCS	[M-H]-	178.813	30932474
DeepCCS	[M-2H]-	211.699	30932474
DeepCCS	[M+Na]+	187.264	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	178.3	32859911
AllCCS	[M+Na-2H]-	179.3	32859911
AllCCS	[M+HCOO]-	180.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.44 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0869 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3105.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	347.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	215.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	100.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	684.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	678.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1571.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	538.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	876.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	550.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	285.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	528.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol	CC(C)=CCC\C(C)=C/CC\C(C)=C/CCC(C)(O)C=C	2547.9	Standard polar	33892256
(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol	CC(C)=CCC\C(C)=C/CC\C(C)=C/CCC(C)(O)C=C	2024.3	Standard non polar	33892256
(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol	CC(C)=CCC\C(C)=C/CC\C(C)=C/CCC(C)(O)C=C	2046.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol,1TMS,isomer #1	C=CC(C)(CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C	2126.0	Semi standard non polar	33892256
(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol,1TBDMS,isomer #1	C=CC(C)(CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C	2366.8	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 - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9380000000-c77794ed3e09d6c197c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-002k-9566000000-3de66bd985ebecc3bb18	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 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 - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 10V, Positive-QTOF	splash10-00dl-0290000000-51816f182163901f617d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 20V, Positive-QTOF	splash10-06di-6970000000-548912138f409387b8ab	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 40V, Positive-QTOF	splash10-0gi0-9610000000-4dd7fe53f5cd9329bd2f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 10V, Negative-QTOF	splash10-000i-0090000000-89190f55ce9d4f41e949	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 20V, Negative-QTOF	splash10-000i-0090000000-9962228bd3b5f029598d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 40V, Negative-QTOF	splash10-0l6r-6490000000-a81eda2079af1edf1abd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 10V, Negative-QTOF	splash10-000i-0090000000-9c39f4191949fb3c8e46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 20V, Negative-QTOF	splash10-000i-2090000000-50e8fcdddfccc3277d17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 40V, Negative-QTOF	splash10-006t-2930000000-867aa4c73f31191d7ee5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 10V, Positive-QTOF	splash10-00dl-3890000000-40b6aa87e7246e4ced3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 20V, Positive-QTOF	splash10-059t-4910000000-92ad6fc03cba04e8a581	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol 40V, Positive-QTOF	splash10-0a5c-9700000000-a999699dc79c743a0f0c	2021-09-22	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

FDB013708

KNApSAcK ID

Not Available

Chemspider ID

28424164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751662

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 (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol (HMDB0035083)

MOL for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

3D MOL for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

3D SDF for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

3D-SDF for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

PDB for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

3D PDB for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

SMILES for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

INCHI for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

Structure for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

3D Structure for HMDB0035083 ((3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra