Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:32:53 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033786

Secondary Accession Numbers

HMDB33786

Metabolite Identification

Common Name

Plastoquinone 3

Description

Plastoquinone 3 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Plastoquinone 3.

Structure

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

HMDB0033786
     RDKit          3D
Plastoquinone 3
 57 57  0  0  0  0  0  0  0  0999 V2000
    7.5579    0.3650   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    1.0208    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    1.6194    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    1.0849    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.4951   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -0.6593   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -0.3704    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.0532    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.5335   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.2727    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -1.4534    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.1555   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -2.8598   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -2.2085   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -1.6258    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.5984    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.2967   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699    0.7061   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    1.0082   -3.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    1.3836   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    2.3983   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949    1.0743    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032    1.7260    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    0.0749    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.2328    2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931   -0.7133   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    0.8249   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.4620   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    1.8184    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365    0.9341    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    2.5856    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    1.5862    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    0.2101   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.2822   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.0895   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.5112   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.2078    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    1.1031    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.6231    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.8688   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    0.2459    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    0.4675    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.1275    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -2.2053    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -3.0800   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -3.8408   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -2.2519   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -2.7646   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -2.4646    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -1.3055    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -0.7804   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6101    2.7123   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501    3.3226   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0171    2.0630   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636    2.4169    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    2.1558    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.9007    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

  Mrv0541 02241217112D          

 25 25  0  0  0  0            999 V2000
   -3.4854    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -0.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033786

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13-

> <INCHI_KEY>
AUMXJZBVBBGETK-JAFZKPNWSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.499

> <EXACT_MASS>
340.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.403926054009176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
6.745339439333334

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.788388230815055

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
110.90689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033786
     RDKit          3D
Plastoquinone 3
 57 57  0  0  0  0  0  0  0  0999 V2000
    7.5579    0.3650   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    1.0208    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    1.6194    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    1.0849    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.4951   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -0.6593   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -0.3704    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.0532    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.5335   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.2727    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -1.4534    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.1555   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -2.8598   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -2.2085   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -1.6258    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.5984    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.2967   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699    0.7061   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    1.0082   -3.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    1.3836   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    2.3983   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949    1.0743    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032    1.7260    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    0.0749    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.2328    2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931   -0.7133   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    0.8249   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.4620   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    1.8184    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365    0.9341    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    2.5856    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    1.5862    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    0.2101   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.2822   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.0895   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.5112   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.2078    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    1.1031    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.6231    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.8688   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    0.2459    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    0.4675    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.1275    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -2.2053    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -3.0800   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -3.8408   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -2.2519   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -2.7646   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -2.4646    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -1.3055    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -0.7804   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6101    2.7123   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501    3.3226   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0171    2.0630   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636    2.4169    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    2.1558    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.9007    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.506   4.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.160   3.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.160   2.318   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.814   1.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.814   0.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.467  -0.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.467  -2.318   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.123  -3.066   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.814   4.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.467   3.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.272   4.562   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.074   3.814   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.074   2.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.420   4.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.617   3.814   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.963   4.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.506   4.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.310   3.814   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.310   2.318   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.506  -0.074   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.160  -0.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.160  -2.318   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.506  -3.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.814  -3.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.814  -4.562   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   18                                                       
CONECT   17   18                                                            
CONECT   18   16   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    5   20   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24    7   22   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0033786
HETATM    1  C1  UNL     1       7.558   0.365  -0.875  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.755   1.021   0.178  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.422   1.619   1.347  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.419   1.085   0.094  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.753   0.495  -1.059  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.880  -0.659  -0.700  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.789  -0.370   0.220  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.963   0.053   1.625  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.504  -0.533  -0.171  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.342  -0.273   0.669  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.526  -1.453   1.001  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.144  -2.155  -0.106  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.308  -2.860  -1.157  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.469  -2.209  -0.190  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.427  -1.626   0.730  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.310  -0.598   0.056  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.195  -0.297  -1.210  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.070   0.706  -1.831  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.974   1.008  -3.044  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.085   1.384  -1.044  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.970   2.398  -1.674  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.195   1.074   0.230  1.00  0.00           C  
HETATM   23  C22 UNL     1      -7.203   1.726   1.079  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.326   0.075   0.858  1.00  0.00           C  
HETATM   25  O2  UNL     1      -5.417  -0.233   2.075  1.00  0.00           O  
HETATM   26  H1  UNL     1       7.293  -0.713  -0.864  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.411   0.825  -1.874  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.636   0.462  -0.649  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.491   1.818   1.116  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.336   0.934   2.233  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.987   2.586   1.668  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.838   1.586   0.857  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.466   0.210  -1.873  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.083   1.282  -1.501  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.523  -1.089  -1.675  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.482  -1.511  -0.264  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.979  -0.208   2.025  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.776   1.103   1.836  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.290  -0.623   2.227  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.394  -0.869  -1.194  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.581   0.246   1.622  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.321   0.467   0.116  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.185  -1.127   1.819  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.201  -2.205   1.474  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.699  -3.080  -0.837  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.804  -3.841  -1.381  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.285  -2.252  -2.078  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.868  -2.765  -1.067  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.172  -2.465   0.950  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.112  -1.305   1.709  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.452  -0.780  -1.824  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.610   2.712  -2.653  1.00  0.00           H  
HETATM   53  H28 UNL     1      -6.950   3.323  -1.025  1.00  0.00           H  
HETATM   54  H29 UNL     1      -8.017   2.063  -1.682  1.00  0.00           H  
HETATM   55  H30 UNL     1      -7.864   2.417   0.558  1.00  0.00           H  
HETATM   56  H31 UNL     1      -6.730   2.156   1.999  1.00  0.00           H  
HETATM   57  H32 UNL     1      -7.865   0.901   1.475  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9    9
CONECT    8   37   38   39
CONECT    9   10   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   14   14
CONECT   13   45   46   47
CONECT   14   15   48
CONECT   15   16   49   50
CONECT   16   17   17   24
CONECT   17   18   51
CONECT   18   19   19   20
CONECT   20   21   22   22
CONECT   21   52   53   54
CONECT   22   23   24
CONECT   23   55   56   57
CONECT   24   25   25
END

HMDB0033786
     RDKit          3D
Plastoquinone 3
 57 57  0  0  0  0  0  0  0  0999 V2000
    7.5579    0.3650   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    1.0208    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    1.6194    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    1.0849    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.4951   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -0.6593   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -0.3704    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.0532    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.5335   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.2727    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -1.4534    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.1555   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -2.8598   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -2.2085   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -1.6258    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.5984    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.2967   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699    0.7061   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    1.0082   -3.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    1.3836   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    2.3983   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1949    1.0743    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032    1.7260    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    0.0749    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.2328    2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931   -0.7133   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    0.8249   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.4620   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    1.8184    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365    0.9341    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    2.5856    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    1.5862    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    0.2101   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.2822   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.0895   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.5112   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.2078    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    1.1031    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -0.6231    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.8688   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    0.2459    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    0.4675    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.1275    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -2.2053    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -3.0800   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -3.8408   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -2.2519   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -2.7646   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -2.4646    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -1.3055    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -0.7804   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6101    2.7123   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501    3.3226   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0171    2.0630   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636    2.4169    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    2.1558    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.9007    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Plastoquinone 15	HMDB

Chemical Formula

C₂₃H₃₂O₂

Average Molecular Weight

340.499

Monoisotopic Molecular Weight

340.240230268

IUPAC Name

2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

1168-52-1

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O

InChI Identifier

InChI=1S/C23H32O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13-

InChI Key

AUMXJZBVBBGETK-JAFZKPNWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Prenylbenzoquinone
Quinone
P-benzoquinone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033786)

Source

Endogenous

Endogenous (HMDB: HMDB0033786)

Plant

Plant (HMDB: HMDB0033786)

Animal

Animal (HMDB: HMDB0033786)

Exogenous

Food

Food (HMDB: HMDB0033786)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0033786)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033786)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033786)

Lipid metabolism pathway (HMDB: HMDB0033786)

Cellular process

Cell signaling (HMDB: HMDB0033786)

Biochemical process

Lipid transport (HMDB: HMDB0033786)

Role

Biological role

Energy source (HMDB: HMDB0033786)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033786)

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	0.0025 g/L	ALOGPS
logP	6.02	ALOGPS
logP	6.75	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	110.91 m³·mol⁻¹	ChemAxon
Polarizability	42.4 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	192.642	30932474
DeepCCS	[M-H]-	190.112	30932474
DeepCCS	[M-2H]-	224.528	30932474
DeepCCS	[M+Na]+	200.491	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Plastoquinone 3	CC(C)=CCC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O	3184.5	Standard polar	33892256
Plastoquinone 3	CC(C)=CCC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O	2607.3	Standard non polar	33892256
Plastoquinone 3	CC(C)=CCC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O	2630.1	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 - Plastoquinone 3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar0-9885000000-718c0d897d66e167da23	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plastoquinone 3 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 - Plastoquinone 3 10V, Positive-QTOF	splash10-0006-1359000000-8ee8cff941c83e1ee1fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 20V, Positive-QTOF	splash10-0597-4972000000-e61c424e69ab4a511040	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 40V, Positive-QTOF	splash10-0uxr-9440000000-1f1f65ccbc18350dd18a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 10V, Negative-QTOF	splash10-000i-0009000000-004905a22c6e1bc50e88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 20V, Negative-QTOF	splash10-000i-0139000000-c9e7875c2125d0cb8414	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 40V, Negative-QTOF	splash10-0gki-9384000000-87e75fb10360a0af40af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 10V, Positive-QTOF	splash10-0006-1749000000-751a154bbf9435ce3f83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 20V, Positive-QTOF	splash10-0002-1900000000-1e35cffd7ff0f29913f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 40V, Positive-QTOF	splash10-0002-2900000000-eaf3ce1e11fc7e4aa925	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 10V, Negative-QTOF	splash10-000i-0009000000-e602c45a1f7271525832	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 20V, Negative-QTOF	splash10-000b-0915000000-acaefdc4a53b43269544	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 3 40V, Negative-QTOF	splash10-0002-0920000000-2d06c742df0c7653ee2c	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

FDB011945

KNApSAcK ID

C00056893

Chemspider ID

30777031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751487

PDB ID

Not Available

ChEBI ID

172563

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 Plastoquinone 3 (HMDB0033786)

MOL for HMDB0033786 (Plastoquinone 3)

3D MOL for HMDB0033786 (Plastoquinone 3)

3D SDF for HMDB0033786 (Plastoquinone 3)

3D-SDF for HMDB0033786 (Plastoquinone 3)

PDB for HMDB0033786 (Plastoquinone 3)

3D PDB for HMDB0033786 (Plastoquinone 3)

SMILES for HMDB0033786 (Plastoquinone 3)

INCHI for HMDB0033786 (Plastoquinone 3)

Structure for HMDB0033786 (Plastoquinone 3)

3D Structure for HMDB0033786 (Plastoquinone 3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra