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Showing metabocard for all-trans-Heptaprenyl diphosphate (HMDB0012187)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:20:41 UTC
Update Date2022-03-07 02:51:22 UTC
HMDB IDHMDB0012187
Secondary Accession Numbers
  • HMDB12187
Metabolite Identification
Common Nameall-trans-Heptaprenyl diphosphate
Descriptionall-trans-Heptaprenyl diphosphate is the final product of the heptaprenyl diphosphate biosynthesis pathway. In this pathway, multiple units of isopentenyl diphosphate (IPP) undergo a series of polymerizations to form a polyisoprenoid chain. The sequential addition of isoprenyl units to all-trans-farnesyl diphosphate is performed by polyprenyl diphosphate synthase enzymes such as the E. coli enzyme octaprenyl diphosphate synthase. Additional isoprenoid units are added to a maximal length that is determined by the specific enzyme. Most organisms generate polyprenyl chains of predominantly one length. Once completed, the polyprenyl chain is incorporated into other molecules, such as quinones. The enzyme that attaches the polyprenyl chain to the quinone precursor molecule does not have a preference for any particular length. Thus, the length of the polyprenyl chain in the mature quinone molecule is determined by the predominant polyprenyl diphosphate synthase enzyme of the organism. In most organisms, there is one type of predominant quinone, with a specific polyprenyl chain length. However, most organisms also have minor amounts of quinones with a different polyprenyl chain length. Organisms whose main quinone contains a chain of 7 isoprenyl units include some Gram-negative bacteria (e.g. the gliding bacterium Flexibacter elegans and the phototroph Allochromatium vinosum strain D), but mostly Gram-positive bacteria, such as many members of the Bacillus, Staphylococcus, and Listeria genera.
Structure
Data?1584034749
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012187 (all-trans-Heptaprenyl diphosphate)


  Mrv1652306222023372D          

 50 49  0  0  0  0            999 V2000
  -15.2625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 49 25  1  0  0  0  0
 50 27  1  0  0  0  0
M  END
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3D MOL for HMDB0012187 (all-trans-Heptaprenyl diphosphate)

HMDB0012187
     RDKit          3D
all-trans-Heptaprenyl diphosphate
104103  0  0  0  0  0  0  0  0999 V2000
  -11.1691    3.2717   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1648    1.7366   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1121    1.0735    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4125    1.1842   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1815   -0.2649   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2862   -1.0294   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6876   -2.0827   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1788   -1.5801    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7872   -2.6750   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -1.1043   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4453   -1.6429    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5741    0.8343    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8028    2.8669   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2458    2.0984    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.6850    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700    0.8816    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    1.5863   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750    2.4505   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.7379   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062   -1.7044    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -0.2753   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948   -1.7060   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -2.6403   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.7923   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.2891   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    0.7730   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.7149   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.6485    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9684    0.3997    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -0.9060   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.7836   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    1.5569    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.4045    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.9574    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.3652   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -1.2470    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -2.6658    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.4299    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.1106    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -3.4756    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -3.2176   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -2.5734   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414   -0.2935    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.8727   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0042   -3.1501   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -3.1610    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5533   -3.4132    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9418   -2.4675    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630   -1.9552    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732    0.2139   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1399    1.3531    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0523   -0.0843    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8244    3.4204   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2910    2.4955    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8932    5.2485    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44104  1  0
M  END
Download

3D SDF for HMDB0012187 (all-trans-Heptaprenyl diphosphate)


  Mrv1652306222023372D          

 50 49  0  0  0  0            999 V2000
  -15.2625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    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
  -13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    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
  -14.0250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    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
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 15  2  0  0  0  0
 30  3  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  2  0  0  0  0
 31  4  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  2  0  0  0  0
 32  5  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  2  0  0  0  0
 33  6  1  0  0  0  0
 33 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34  7  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 41 28  1  0  0  0  0
 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
 43 38  2  0  0  0  0
 43 42  1  0  0  0  0
 44 39  1  0  0  0  0
 44 40  2  0  0  0  0
 44 41  1  0  0  0  0
 44 42  1  0  0  0  0
 45 17  1  0  0  0  0
 46 19  1  0  0  0  0
 47 21  1  0  0  0  0
 48 23  1  0  0  0  0
 49 25  1  0  0  0  0
 50 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012187

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+

> <INCHI_KEY>
LSJLEXWXRKTZAJ-YUIIPXGZSA-N

> <FORMULA>
C35H60O7P2

> <MOLECULAR_WEIGHT>
654.7942

> <EXACT_MASS>
654.381427298

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.59880111309207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
10.255590160666667

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
191.94090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012187 (all-trans-Heptaprenyl diphosphate)

HMDB0012187
     RDKit          3D
all-trans-Heptaprenyl diphosphate
104103  0  0  0  0  0  0  0  0999 V2000
  -11.1691    3.2717   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1648    1.7366   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1121    1.0735    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4125    1.1842   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1815   -0.2649   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2862   -1.0294   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3172   -0.4614    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3410   -0.9184    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4036    0.4528    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4253    1.0415    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    0.3330    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    0.3508   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    1.5650   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.8222   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -1.2164   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -2.0827   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -1.1303   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.2159   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -0.9764   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    0.1400   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -0.1060   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.4640    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    0.6235    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -1.5801    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.6089    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -0.7824    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -1.4652    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -2.6750   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -1.1043   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -1.7673   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -2.4725   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453   -1.6429    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509   -2.4117    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6494   -0.3943    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6747    0.4485    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741    0.8343    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3743    1.9781   -0.9833 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.2293    1.1147   -2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    2.9172   -0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    2.8669   -1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3340    3.5603    0.2030 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.5970    2.8692    1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888    3.4192    0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9006    5.2158    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7854    3.6481   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4789    3.5434    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0789    3.5557   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7489    0.6373    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8699    1.8616    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7676    0.4317   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687    1.8757   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9468   -0.6486   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1856   -0.4161   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9342   -2.0920   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2746   -1.1455    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3228   -0.9766    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9053   -0.1713    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7758   -1.9453    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3209    0.7910   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020    1.1323    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2458    2.0984    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.6850    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700    0.8816    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    1.5863   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750    2.4505   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.7379   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062   -1.7044    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -0.2753   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948   -1.7060   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -2.6403   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -2.7923   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.2891   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    0.7730   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.7149   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.6485    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    1.0969   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684    0.3997    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -0.9060   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.7836   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    1.5569    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.4045    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.9574    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.3652   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -1.2470    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -2.6658    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.4299    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.1106    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -3.4756    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -3.2176   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -2.5734   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414   -0.2935    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.8727   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -2.3205   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -3.1501   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -3.1610    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5533   -3.4132    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9418   -2.4675    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630   -1.9552    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732    0.2139   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1399    1.3531    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0523   -0.0843    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8244    3.4204   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2910    2.4955    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8932    5.2485    0.1926 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  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 18 72  1  0
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 21 78  1  0
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 25 84  1  0
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 26 86  1  0
 26 87  1  0
 28 88  1  0
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 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 33 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 39102  1  0
 43103  1  0
 44104  1  0
M  END
Download

PDB for HMDB0012187 (all-trans-Heptaprenyl diphosphate)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0     -28.490 -17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -28.490 -14.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.870 -12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.250  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.630  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -25.410 -14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.790 -12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.170  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -26.180 -16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -23.870 -14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.560 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.250 -12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.940 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.630  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -27.720 -16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.100 -13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.480 -10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.540   8.002   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.644   7.438   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.976   5.898   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.644   3.231   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.976   4.771   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.080   5.335   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0       2.310   6.668   0.000  0.00  0.00           P+0
HETATM   44  P   UNK     0       2.310   4.001   0.000  0.00  0.00           P+0
HETATM   45  H   UNK     0     -20.790 -14.671   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0     -16.170 -12.003   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0     -11.550  -9.336   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.930  -6.668   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15    9   29                                                       
CONECT   16    9   30                                                       
CONECT   17   10   30   45                                                  
CONECT   18   10   31                                                       
CONECT   19   11   31   46                                                  
CONECT   20   11   32                                                       
CONECT   21   12   32   47                                                  
CONECT   22   12   33                                                       
CONECT   23   13   33   48                                                  
CONECT   24   13   34                                                       
CONECT   25   14   34   49                                                  
CONECT   26   14   35                                                       
CONECT   27   28   35   50                                                  
CONECT   28   27   41                                                       
CONECT   29    1    2   15                                                  
CONECT   30    3   16   17                                                  
CONECT   31    4   18   19                                                  
CONECT   32    5   20   21                                                  
CONECT   33    6   22   23                                                  
CONECT   34    7   24   25                                                  
CONECT   35    8   26   27                                                  
CONECT   36   43                                                            
CONECT   37   43                                                            
CONECT   38   43                                                            
CONECT   39   44                                                            
CONECT   40   44                                                            
CONECT   41   28   44                                                       
CONECT   42   43   44                                                       
CONECT   43   36   37   38   42                                             
CONECT   44   39   40   41   42                                             
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   25                                                            
CONECT   50   27                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END
Download

3D PDB for HMDB0012187 (all-trans-Heptaprenyl diphosphate)

COMPND    HMDB0012187
HETATM    1  C1  UNL     1     -11.169   3.272  -0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.165   1.737  -0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.112   1.073   0.537  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.413   1.184  -1.273  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.182  -0.265  -1.543  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.286  -1.029  -0.227  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.317  -0.461   0.749  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.341  -0.918   2.169  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.404   0.453   0.450  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.425   1.041   1.432  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.133   0.333   1.378  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.565   0.351  -0.017  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.070   1.565  -0.676  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.455  -0.822  -0.594  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.967  -1.216  -1.907  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.688  -2.083  -1.689  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.654  -1.130  -1.320  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.217  -0.216  -2.477  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.920  -0.976  -0.191  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.946   0.140  -0.202  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.447  -0.106  -0.483  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.470  -0.464   0.496  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.713   0.624   1.512  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.179  -1.580   0.547  1.00  0.00           C  
HETATM   25  C25 UNL     1       3.202  -1.609   1.681  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.329  -0.782   1.044  1.00  0.00           C  
HETATM   27  C27 UNL     1       5.186  -1.465   0.075  1.00  0.00           C  
HETATM   28  C28 UNL     1       4.787  -2.675  -0.647  1.00  0.00           C  
HETATM   29  C29 UNL     1       6.489  -1.104  -0.026  1.00  0.00           C  
HETATM   30  C30 UNL     1       7.384  -1.767  -0.982  1.00  0.00           C  
HETATM   31  C31 UNL     1       8.458  -2.473  -0.211  1.00  0.00           C  
HETATM   32  C32 UNL     1       9.445  -1.643   0.489  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.351  -2.412   1.444  1.00  0.00           C  
HETATM   34  C34 UNL     1       9.649  -0.394   0.308  1.00  0.00           C  
HETATM   35  C35 UNL     1      10.675   0.449   1.068  1.00  0.00           C  
HETATM   36  O1  UNL     1      11.574   0.834   0.142  1.00  0.00           O  
HETATM   37  P1  UNL     1      11.374   1.978  -0.983  1.00  0.00           P  
HETATM   38  O2  UNL     1      11.229   1.115  -2.349  1.00  0.00           O  
HETATM   39  O3  UNL     1      10.017   2.917  -0.968  1.00  0.00           O  
HETATM   40  O4  UNL     1      12.803   2.867  -1.226  1.00  0.00           O  
HETATM   41  P2  UNL     1      13.334   3.560   0.203  1.00  0.00           P  
HETATM   42  O5  UNL     1      12.597   2.869   1.354  1.00  0.00           O  
HETATM   43  O6  UNL     1      14.989   3.419   0.444  1.00  0.00           O  
HETATM   44  O7  UNL     1      12.901   5.216   0.233  1.00  0.00           O  
HETATM   45  H1  UNL     1     -11.785   3.648  -1.106  1.00  0.00           H  
HETATM   46  H2  UNL     1     -11.479   3.543   0.735  1.00  0.00           H  
HETATM   47  H3  UNL     1     -10.079   3.556  -0.439  1.00  0.00           H  
HETATM   48  H4  UNL     1     -11.749   0.637   1.451  1.00  0.00           H  
HETATM   49  H5  UNL     1     -12.870   1.862   0.892  1.00  0.00           H  
HETATM   50  H6  UNL     1     -12.768   0.432  -0.118  1.00  0.00           H  
HETATM   51  H7  UNL     1      -9.869   1.876  -1.953  1.00  0.00           H  
HETATM   52  H8  UNL     1     -10.947  -0.649  -2.238  1.00  0.00           H  
HETATM   53  H9  UNL     1      -9.186  -0.416  -1.977  1.00  0.00           H  
HETATM   54  H10 UNL     1      -9.934  -2.092  -0.504  1.00  0.00           H  
HETATM   55  H11 UNL     1     -11.275  -1.146   0.129  1.00  0.00           H  
HETATM   56  H12 UNL     1      -8.323  -0.977   2.608  1.00  0.00           H  
HETATM   57  H13 UNL     1      -9.905  -0.171   2.761  1.00  0.00           H  
HETATM   58  H14 UNL     1      -9.776  -1.945   2.239  1.00  0.00           H  
HETATM   59  H15 UNL     1      -8.321   0.791  -0.580  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.902   1.132   2.409  1.00  0.00           H  
HETATM   61  H17 UNL     1      -7.246   2.098   1.092  1.00  0.00           H  
HETATM   62  H18 UNL     1      -6.171  -0.685   1.787  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.370   0.882   2.004  1.00  0.00           H  
HETATM   64  H20 UNL     1      -3.939   1.586  -0.606  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.375   2.451  -0.038  1.00  0.00           H  
HETATM   66  H22 UNL     1      -5.409   1.738  -1.700  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.806  -1.704   0.020  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.673  -0.275  -2.479  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.695  -1.706  -2.555  1.00  0.00           H  
HETATM   70  H26 UNL     1      -3.452  -2.640  -2.629  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.898  -2.792  -0.870  1.00  0.00           H  
HETATM   72  H28 UNL     1      -2.913  -0.289  -3.332  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.104   0.773  -2.114  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.263  -0.715  -2.859  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.121  -1.648   0.595  1.00  0.00           H  
HETATM   76  H32 UNL     1      -1.284   1.097  -0.589  1.00  0.00           H  
HETATM   77  H33 UNL     1      -0.968   0.400   0.976  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.569  -0.906  -1.317  1.00  0.00           H  
HETATM   79  H35 UNL     1       0.939   0.784  -1.062  1.00  0.00           H  
HETATM   80  H36 UNL     1       2.104   1.557   0.997  1.00  0.00           H  
HETATM   81  H37 UNL     1       2.297   0.405   2.355  1.00  0.00           H  
HETATM   82  H38 UNL     1       0.699   0.957   1.887  1.00  0.00           H  
HETATM   83  H39 UNL     1       2.037  -2.365  -0.122  1.00  0.00           H  
HETATM   84  H40 UNL     1       2.808  -1.247   2.581  1.00  0.00           H  
HETATM   85  H41 UNL     1       3.482  -2.666   1.793  1.00  0.00           H  
HETATM   86  H42 UNL     1       4.954  -0.430   1.900  1.00  0.00           H  
HETATM   87  H43 UNL     1       3.876   0.111   0.525  1.00  0.00           H  
HETATM   88  H44 UNL     1       4.529  -3.476   0.174  1.00  0.00           H  
HETATM   89  H45 UNL     1       5.597  -3.218  -1.176  1.00  0.00           H  
HETATM   90  H46 UNL     1       3.911  -2.573  -1.273  1.00  0.00           H  
HETATM   91  H47 UNL     1       6.841  -0.293   0.593  1.00  0.00           H  
HETATM   92  H48 UNL     1       7.915  -0.873  -1.504  1.00  0.00           H  
HETATM   93  H49 UNL     1       7.017  -2.321  -1.805  1.00  0.00           H  
HETATM   94  H50 UNL     1       9.004  -3.150  -0.947  1.00  0.00           H  
HETATM   95  H51 UNL     1       7.987  -3.161   0.507  1.00  0.00           H  
HETATM   96  H52 UNL     1      10.553  -3.413   0.959  1.00  0.00           H  
HETATM   97  H53 UNL     1       9.942  -2.467   2.445  1.00  0.00           H  
HETATM   98  H54 UNL     1      11.363  -1.955   1.488  1.00  0.00           H  
HETATM   99  H55 UNL     1       9.073   0.214  -0.427  1.00  0.00           H  
HETATM  100  H56 UNL     1      10.140   1.353   1.503  1.00  0.00           H  
HETATM  101  H57 UNL     1      11.052  -0.084   1.913  1.00  0.00           H  
HETATM  102  H58 UNL     1       9.824   3.420  -0.176  1.00  0.00           H  
HETATM  103  H59 UNL     1      15.291   2.495   0.251  1.00  0.00           H  
HETATM  104  H60 UNL     1      11.893   5.248   0.193  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4    4
CONECT    3   48   49   50
CONECT    4    5   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8    9    9
CONECT    8   56   57   58
CONECT    9   10   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   14   14
CONECT   13   64   65   66
CONECT   14   15   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   19   19
CONECT   18   72   73   74
CONECT   19   20   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   24   24
CONECT   23   80   81   82
CONECT   24   25   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   29   29
CONECT   28   88   89   90
CONECT   29   30   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   34   34
CONECT   33   96   97   98
CONECT   34   35   99
CONECT   35   36  100  101
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  102
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  103
CONECT   44  104
END
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SMILES for HMDB0012187 (all-trans-Heptaprenyl diphosphate)

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C
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INCHI for HMDB0012187 (all-trans-Heptaprenyl diphosphate)

InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
all-trans-Heptaprenyl diphosphoric acidGenerator
(E)-Heptaprenyl diphosphateHMDB
Chemical FormulaC35H60O7P2
Average Molecular Weight654.7942
Monoisotopic Molecular Weight654.381427298
IUPAC Name[({[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional Name{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid
CAS Registry Number76078-18-7
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
InChI Identifier
InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+
InChI KeyLSJLEXWXRKTZAJ-YUIIPXGZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenols
Direct ParentBactoprenol diphosphates
Alternative Parents
Substituents
  • Bactoprenol diphosphate
  • Sesquaterpenoid
  • Polyprenyl diphosphate
  • Polyprenyl monophosphate
  • Organic pyrophosphate
  • Isoprenoid phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00042 g/LALOGPS
logP6.77ALOGPS
logP10.26ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity191.94 m³·mol⁻¹ChemAxon
Polarizability75.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+253.46931661259
DarkChem[M-H]-239.44631661259
DeepCCS[M+H]+244.90930932474
DeepCCS[M-H]-242.51530932474
DeepCCS[M-2H]-275.39630932474
DeepCCS[M+Na]+250.64930932474
AllCCS[M+H]+259.432859911
AllCCS[M+H-H2O]+258.232859911
AllCCS[M+NH4]+260.532859911
AllCCS[M+Na]+260.832859911
AllCCS[M-H]-248.932859911
AllCCS[M+Na-2H]-253.632859911
AllCCS[M+HCOO]-259.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
all-trans-Heptaprenyl diphosphateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O5058.4Standard polar33892256
all-trans-Heptaprenyl diphosphateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O3761.6Standard non polar33892256
all-trans-Heptaprenyl diphosphateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O4451.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
all-trans-Heptaprenyl diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O4423.9Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O3531.5Standard non polar33892256
all-trans-Heptaprenyl diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O5371.5Standard polar33892256
all-trans-Heptaprenyl diphosphate,1TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C4431.3Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,1TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C3535.6Standard non polar33892256
all-trans-Heptaprenyl diphosphate,1TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C5398.0Standard polar33892256
all-trans-Heptaprenyl diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C4325.8Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C3578.5Standard non polar33892256
all-trans-Heptaprenyl diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C4850.9Standard polar33892256
all-trans-Heptaprenyl diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4320.0Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3555.5Standard non polar33892256
all-trans-Heptaprenyl diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4857.0Standard polar33892256
all-trans-Heptaprenyl diphosphate,3TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4247.5Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,3TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3603.7Standard non polar33892256
all-trans-Heptaprenyl diphosphate,3TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4253.5Standard polar33892256
all-trans-Heptaprenyl diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O4609.5Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O3667.1Standard non polar33892256
all-trans-Heptaprenyl diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O5416.2Standard polar33892256
all-trans-Heptaprenyl diphosphate,1TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C4601.3Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,1TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C3677.3Standard non polar33892256
all-trans-Heptaprenyl diphosphate,1TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C5434.9Standard polar33892256
all-trans-Heptaprenyl diphosphate,2TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C4716.6Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,2TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C3853.0Standard non polar33892256
all-trans-Heptaprenyl diphosphate,2TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C4883.8Standard polar33892256
all-trans-Heptaprenyl diphosphate,2TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4716.7Semi standard non polar33892256
all-trans-Heptaprenyl diphosphate,2TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3823.1Standard non polar33892256
all-trans-Heptaprenyl diphosphate,2TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4916.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - all-trans-Heptaprenyl diphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00n1-9576685000-6e83dac11e4fc43aec702017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 10V, Positive-QTOFsplash10-056r-0201957000-65305ee9667b64f15c982016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 20V, Positive-QTOFsplash10-004i-2212920000-e866a47207e7b183f9332016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 40V, Positive-QTOFsplash10-004i-2124920000-4f8f9ed97147bdcff9362016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 10V, Negative-QTOFsplash10-0udi-0400009000-ef57df803e13f978af8b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 20V, Negative-QTOFsplash10-056r-7900001000-dabfe2bedf8d4b023b302016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 40V, Negative-QTOFsplash10-004i-9000000000-b87689e359079a3306be2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 10V, Positive-QTOFsplash10-0a4i-0100059000-7a86c92df6b3b6796d232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 20V, Positive-QTOFsplash10-00pr-0001791000-1ac3025df2725726f9f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 40V, Positive-QTOFsplash10-01ta-0839611000-29eebde32b7ab4e8c9072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 10V, Negative-QTOFsplash10-0udi-0000009000-93a9138e9fafa8db117b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 20V, Negative-QTOFsplash10-0udi-2400039000-3793d5ead6be5679dad72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - all-trans-Heptaprenyl diphosphate 40V, Negative-QTOFsplash10-056r-9400000000-930b75c463f0d20728232021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028839
KNApSAcK IDNot Available
Chemspider ID4444257
KEGG Compound IDC04216
BioCyc IDALL-TRANS-HEPTAPRENYL-DIPHOSPHATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280658
PDB IDNot Available
ChEBI ID17613
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
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