Showing metabocard for all-trans-heptaprenyl diphosphate (MMDBc0054332)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:07:18 UTC
Update Date2024-04-30 20:52:36 UTC
Metabolite IDMMDBc0054332
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb0974e988>


  Mrv1652306222023372D          

 50 49  0  0  0  0            999 V2000
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 49 25  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb0974e988>

HMDB0012187
     RDKit          3D
all-trans-Heptaprenyl diphosphate
104103  0  0  0  0  0  0  0  0999 V2000
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   11.8932    5.2485    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007fdb0974e988>


  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
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  -14.0250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 31  4  1  0  0  0  0
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 32  5  1  0  0  0  0
 32 20  1  0  0  0  0
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 33  6  1  0  0  0  0
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 35  8  1  0  0  0  0
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 41 28  1  0  0  0  0
 43 36  1  0  0  0  0
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 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>
MMDBc0054332

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fdb0974e988>

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
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  -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
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    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
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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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    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
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 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
 18 73  1  0
 18 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 28 88  1  0
 28 89  1  0
 28 90  1  0
 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 #<Metabolite:0x00007fdb0974e988>

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 #<Metabolite:0x00007fdb0974e988>

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 #<Metabolite:0x00007fdb0974e988>

[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 #<Metabolite:0x00007fdb0974e988>

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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Synonyms
ValueSource
all-trans-Heptaprenyl diphosphoric acidGenerator
(E)-Heptaprenyl diphosphateHMDB
Molecular FormulaC35H60O7P2
Average Mass654.7942
Monoisotopic Mass654.381427298
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 NumberNot Available
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 KeyLSJLEXWXRKTZAJ-YUIIPXGZSA-N