MiMeDB: Showing metabocard for decaprenyl diphosphate (MMDBc0033070)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:33:27 UTC

Update Date

2024-04-30 19:59:54 UTC

Metabolite ID

MMDBc0033070

Metabolite Identification

Common Name

decaprenyl diphosphate

Description

All-trans-decaprenyl diphosphate is part of the Cofactor biosynthesis, and Terpenoid backbone biosynthesis pathways. It is a substrate for: Decaprenyl-diphosphate synthase subunit 2, and Decaprenyl-diphosphate synthase subunit 1.

Structure

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

Structure #1
  Mrv0541 02241207102D          

 59 58  0  0  0  0            999 V2000
  -22.6875  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6875  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375   -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
  -21.0375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875   -9.2881    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
  -21.4500  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -9.2881    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
  -22.2750  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3250  -10.0026    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
  1 41  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 23 13  1  4  0  0  0
 13 24  1  0  0  0  0
 25 14  1  4  0  0  0
 14 26  1  0  0  0  0
 27 15  1  4  0  0  0
 15 28  1  0  0  0  0
 29 16  1  4  0  0  0
 16 30  1  0  0  0  0
 31 17  1  4  0  0  0
 17 32  1  0  0  0  0
 33 18  1  4  0  0  0
 18 34  1  0  0  0  0
 35 19  1  4  0  0  0
 19 36  1  0  0  0  0
 37 20  1  4  0  0  0
 20 38  1  0  0  0  0
 21 41  2  0  0  0  0
 22 42  1  0  0  0  0
 23 42  2  0  0  0  0
 24 43  1  0  0  0  0
 25 43  2  0  0  0  0
 26 44  1  0  0  0  0
 27 44  2  0  0  0  0
 28 45  1  0  0  0  0
 29 45  2  0  0  0  0
 30 46  1  0  0  0  0
 31 46  2  0  0  0  0
 32 47  1  0  0  0  0
 33 47  2  0  0  0  0
 34 48  1  0  0  0  0
 35 48  2  0  0  0  0
 36 49  1  0  0  0  0
 37 49  2  0  0  0  0
 38 50  1  0  0  0  0
 39 40  1  4  0  0  0
 39 50  2  0  0  0  0
 40 56  1  0  0  0  0
 51 58  1  0  0  0  0
 52 58  1  0  0  0  0
 53 58  2  0  0  0  0
 54 59  1  0  0  0  0
 55 59  2  0  0  0  0
 56 59  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

HMDB0059616
     RDKit          3D
all-trans-Decaprenyl diphosphate
143142  0  0  0  0  0  0  0  0999 V2000
  -16.9230    1.9513   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2282    0.5890   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3264   -0.1883   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5940    0.0405   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5129    0.7159   -3.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1951   -0.0015   -3.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6482   -0.1665   -2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3830   -0.9371   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4560    0.4047   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8394    0.2915   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4453   -0.3776   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9847   -0.4151    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8452   -1.2026    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095    0.1645    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852    0.9522    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.3805    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    1.1616   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    2.6624    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.6279   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -0.7892   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.1976   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -0.9535    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -1.7898    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -0.1119    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.7675    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    0.6852    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -0.5964    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.7504    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -0.8130    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    0.1500    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -0.2230   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -1.4455   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -2.7780   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -1.4251   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -0.2189   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    0.7563   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    0.3085    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    1.3180    1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.8338    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622   -1.5115    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -0.8568    3.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0223    0.2802    3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830    1.0351    4.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268    0.6915    2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6287    1.8419    2.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0591    1.4487    2.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    0.7544    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0552   -0.6064    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4873    1.3550    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0029    0.6734   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3823    0.5007   -0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0434   -0.2709   -1.7091 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.2913   -1.5553   -2.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6845   -0.5936   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9662    0.7777   -3.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2013    0.3330   -4.1086 P   0  0  0  0  0  5  0  0  0  0  0  0
   16.8537   -1.0151   -4.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6308    0.1889   -3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3102    1.4998   -5.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3580    2.0697   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3512    2.7482   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8164    2.0637   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3163    0.1136   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3142    0.0098   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1292   -1.2890   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8850   -0.9684   -3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7771    0.7834   -4.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3852    1.7627   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4781    0.5054   -4.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3504   -1.0175   -4.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6557   -1.6306   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8357   -0.2469   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1762   -1.5313   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9371    0.9558   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6516    1.3138   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4251   -0.2739    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5942   -1.3933   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8497    0.1860   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6558   -0.5326    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2538   -1.4992    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1849   -2.1120    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6379    0.0814    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9849    2.0338    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    0.7761   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4366    0.5928    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935   -0.6835    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    3.0934   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    2.8314    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123    3.1164   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    1.3114   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.9860   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -1.4853   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -2.2747   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -0.6518   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -2.4519    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -2.4682    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828   -1.1629    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -0.0373    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    1.8381    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.5655   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.5039    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    1.0497    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -2.4917    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.3689    2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -2.2826    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -1.8398    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.1953    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    0.2912    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.4943   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    0.5934   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -2.6876   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670   -3.4744   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -3.2749    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937   -2.4090   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.3086   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185   -0.5302   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    1.3649   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575    1.5873   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3326    2.0235    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    1.9717    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    0.8505    2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689   -1.4515    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -2.4837    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8690   -1.9123    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832   -0.7184    4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080   -1.7173    4.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7986    2.0674    4.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196    0.5166    5.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2473    1.0351    5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6117    0.1785    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    2.6249    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4378    2.4075    3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6489    2.4065    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2470    0.7866    3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543   -0.5951    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359   -1.2983    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5445   -1.0669    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630    2.3266    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9434    1.4059   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4773   -0.2577   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0562   -0.0642   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0528   -0.6995   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2007    1.0732   -6.1905 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  8 71  1  0
  8 72  1  0
  8 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 13 79  1  0
 13 80  1  0
 13 81  1  0
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 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 18 87  1  0
 18 88  1  0
 18 89  1  0
 19 90  1  0
 20 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 23 95  1  0
 23 96  1  0
 23 97  1  0
 24 98  1  0
 25 99  1  0
 25100  1  0
 26101  1  0
 26102  1  0
 28103  1  0
 28104  1  0
 28105  1  0
 29106  1  0
 30107  1  0
 30108  1  0
 31109  1  0
 31110  1  0
 33111  1  0
 33112  1  0
 33113  1  0
 34114  1  0
 35115  1  0
 35116  1  0
 36117  1  0
 36118  1  0
 38119  1  0
 38120  1  0
 38121  1  0
 39122  1  0
 40123  1  0
 40124  1  0
 41125  1  0
 41126  1  0
 43127  1  0
 43128  1  0
 43129  1  0
 44130  1  0
 45131  1  0
 45132  1  0
 46133  1  0
 46134  1  0
 48135  1  0
 48136  1  0
 48137  1  0
 49138  1  0
 50139  1  0
 50140  1  0
 54141  1  0
 58142  1  0
 59143  1  0
M  END

Structure #1
  Mrv0541 02241207102D          

 59 58  0  0  0  0            999 V2000
  -22.6875  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6875  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375   -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
  -21.0375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875   -9.2881    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
  -21.4500  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -9.2881    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
  -22.2750  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3250  -10.0026    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
  1 41  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 23 13  1  4  0  0  0
 13 24  1  0  0  0  0
 25 14  1  4  0  0  0
 14 26  1  0  0  0  0
 27 15  1  4  0  0  0
 15 28  1  0  0  0  0
 29 16  1  4  0  0  0
 16 30  1  0  0  0  0
 31 17  1  4  0  0  0
 17 32  1  0  0  0  0
 33 18  1  4  0  0  0
 18 34  1  0  0  0  0
 35 19  1  4  0  0  0
 19 36  1  0  0  0  0
 37 20  1  4  0  0  0
 20 38  1  0  0  0  0
 21 41  2  0  0  0  0
 22 42  1  0  0  0  0
 23 42  2  0  0  0  0
 24 43  1  0  0  0  0
 25 43  2  0  0  0  0
 26 44  1  0  0  0  0
 27 44  2  0  0  0  0
 28 45  1  0  0  0  0
 29 45  2  0  0  0  0
 30 46  1  0  0  0  0
 31 46  2  0  0  0  0
 32 47  1  0  0  0  0
 33 47  2  0  0  0  0
 34 48  1  0  0  0  0
 35 48  2  0  0  0  0
 36 49  1  0  0  0  0
 37 49  2  0  0  0  0
 38 50  1  0  0  0  0
 39 40  1  4  0  0  0
 39 50  2  0  0  0  0
 40 56  1  0  0  0  0
 51 58  1  0  0  0  0
 52 58  1  0  0  0  0
 53 58  2  0  0  0  0
 54 59  1  0  0  0  0
 55 59  2  0  0  0  0
 56 59  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033070

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)

> <INCHI_KEY>
FSCYHDCTHRVSKN-UHFFFAOYSA-N

> <FORMULA>
C50H84O7P2

> <MOLECULAR_WEIGHT>
859.1453

> <EXACT_MASS>
858.569228066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
103.91499821810635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
8.90

> <JCHEM_LOGP>
15.234732985666664

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
263.34870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decaprenyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059616
     RDKit          3D
all-trans-Decaprenyl diphosphate
143142  0  0  0  0  0  0  0  0999 V2000
  -16.9230    1.9513   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2282    0.5890   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3264   -0.1883   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5940    0.0405   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5129    0.7159   -3.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1951   -0.0015   -3.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6482   -0.1665   -2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3830   -0.9371   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4560    0.4047   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8394    0.2915   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4453   -0.3776   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9847   -0.4151    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8452   -1.2026    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095    0.1645    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852    0.9522    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5824    0.3805    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    1.1616   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    2.6624    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.6279   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   37  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -41.580 -24.006   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -36.960 -21.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -32.340 -18.672   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -27.720 -16.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -23.100 -13.337   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.480 -10.669   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.540   8.002   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.644   7.438   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.976   5.898   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.644   3.231   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.976   4.771   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.080   5.335   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0       2.310   6.668   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0       2.310   4.001   0.000  0.00  0.00           P+0
CONECT    1   41                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   48                                                            
CONECT   10   49                                                            
CONECT   11   50                                                            
CONECT   12   21   22                                                       
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   12   41                                                       
CONECT   22   12   42                                                       
CONECT   23   13   42                                                       
CONECT   24   13   43                                                       
CONECT   25   14   43                                                       
CONECT   26   14   44                                                       
CONECT   27   15   44                                                       
CONECT   28   15   45                                                       
CONECT   29   16   45                                                       
CONECT   30   16   46                                                       
CONECT   31   17   46                                                       
CONECT   32   17   47                                                       
CONECT   33   18   47                                                       
CONECT   34   18   48                                                       
CONECT   35   19   48                                                       
CONECT   36   19   49                                                       
CONECT   37   20   49                                                       
CONECT   38   20   50                                                       
CONECT   39   40   50                                                       
CONECT   40   39   56                                                       
CONECT   41    1    2   21                                                  
CONECT   42    3   22   23                                                  
CONECT   43    4   24   25                                                  
CONECT   44    5   26   27                                                  
CONECT   45    6   28   29                                                  
CONECT   46    7   30   31                                                  
CONECT   47    8   32   33                                                  
CONECT   48    9   34   35                                                  
CONECT   49   10   36   37                                                  
CONECT   50   11   38   39                                                  
CONECT   51   58                                                            
CONECT   52   58                                                            
CONECT   53   58                                                            
CONECT   54   59                                                            
CONECT   55   59                                                            
CONECT   56   40   59                                                       
CONECT   57   58   59                                                       
CONECT   58   51   52   53   57                                             
CONECT   59   54   55   56   57                                             
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

COMPND    HMDB0059616
HETATM    1  C1  UNL     1     -16.923   1.951  -1.380  1.00  0.00           C  
HETATM    2  C2  UNL     1     -17.228   0.589  -1.899  1.00  0.00           C  
HETATM    3  C3  UNL     1     -18.326  -0.188  -1.211  1.00  0.00           C  
HETATM    4  C4  UNL     1     -16.594   0.041  -2.911  1.00  0.00           C  
HETATM    5  C5  UNL     1     -15.513   0.716  -3.640  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.195  -0.001  -3.580  1.00  0.00           C  
HETATM    7  C7  UNL     1     -13.648  -0.166  -2.216  1.00  0.00           C  
HETATM    8  C8  UNL     1     -14.383  -0.937  -1.182  1.00  0.00           C  
HETATM    9  C9  UNL     1     -12.456   0.405  -1.969  1.00  0.00           C  
HETATM   10  C10 UNL     1     -11.839   0.291  -0.639  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.445  -0.378  -0.686  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.985  -0.415   0.700  1.00  0.00           C  
HETATM   13  C13 UNL     1     -10.845  -1.203   1.671  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.910   0.164   1.151  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.985   0.952   0.309  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.582   0.381   0.633  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.612   1.162  -0.157  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.621   2.662   0.076  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.792   0.628  -1.003  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.660  -0.789  -1.332  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.228  -1.198  -0.915  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.163  -0.954   0.559  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.075  -1.790   1.423  1.00  0.00           C  
HETATM   24  C24 UNL     1      -2.359  -0.112   1.150  1.00  0.00           C  
HETATM   25  C25 UNL     1      -1.349   0.768   0.539  1.00  0.00           C  
HETATM   26  C26 UNL     1      -0.073   0.685   1.305  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.603  -0.596   1.401  1.00  0.00           C  
HETATM   28  C28 UNL     1      -0.127  -1.750   2.046  1.00  0.00           C  
HETATM   29  C29 UNL     1       1.816  -0.813   0.983  1.00  0.00           C  
HETATM   30  C30 UNL     1       2.689   0.150   0.362  1.00  0.00           C  
HETATM   31  C31 UNL     1       3.193  -0.223  -0.984  1.00  0.00           C  
HETATM   32  C32 UNL     1       3.993  -1.445  -1.015  1.00  0.00           C  
HETATM   33  C33 UNL     1       3.295  -2.778  -0.830  1.00  0.00           C  
HETATM   34  C34 UNL     1       5.288  -1.425  -1.273  1.00  0.00           C  
HETATM   35  C35 UNL     1       6.061  -0.219  -1.547  1.00  0.00           C  
HETATM   36  C36 UNL     1       6.085   0.756  -0.443  1.00  0.00           C  
HETATM   37  C37 UNL     1       6.671   0.308   0.868  1.00  0.00           C  
HETATM   38  C38 UNL     1       6.490   1.318   1.971  1.00  0.00           C  
HETATM   39  C39 UNL     1       7.234  -0.834   1.067  1.00  0.00           C  
HETATM   40  C40 UNL     1       7.862  -1.512   2.186  1.00  0.00           C  
HETATM   41  C41 UNL     1       8.099  -0.857   3.474  1.00  0.00           C  
HETATM   42  C42 UNL     1       9.022   0.280   3.513  1.00  0.00           C  
HETATM   43  C43 UNL     1       9.183   1.035   4.798  1.00  0.00           C  
HETATM   44  C44 UNL     1       9.727   0.691   2.475  1.00  0.00           C  
HETATM   45  C45 UNL     1      10.629   1.842   2.589  1.00  0.00           C  
HETATM   46  C46 UNL     1      12.059   1.449   2.536  1.00  0.00           C  
HETATM   47  C47 UNL     1      12.545   0.754   1.345  1.00  0.00           C  
HETATM   48  C48 UNL     1      12.055  -0.606   0.963  1.00  0.00           C  
HETATM   49  C49 UNL     1      13.487   1.355   0.620  1.00  0.00           C  
HETATM   50  C50 UNL     1      14.003   0.673  -0.599  1.00  0.00           C  
HETATM   51  O1  UNL     1      15.382   0.501  -0.369  1.00  0.00           O  
HETATM   52  P1  UNL     1      16.043  -0.271  -1.709  1.00  0.00           P  
HETATM   53  O2  UNL     1      15.291  -1.555  -2.053  1.00  0.00           O  
HETATM   54  O3  UNL     1      17.684  -0.594  -1.433  1.00  0.00           O  
HETATM   55  O4  UNL     1      15.966   0.778  -3.030  1.00  0.00           O  
HETATM   56  P2  UNL     1      17.201   0.333  -4.109  1.00  0.00           P  
HETATM   57  O5  UNL     1      16.854  -1.015  -4.718  1.00  0.00           O  
HETATM   58  O6  UNL     1      18.631   0.189  -3.224  1.00  0.00           O  
HETATM   59  O7  UNL     1      17.310   1.500  -5.313  1.00  0.00           O  
HETATM   60  H1  UNL     1     -17.358   2.070  -0.383  1.00  0.00           H  
HETATM   61  H2  UNL     1     -17.351   2.748  -2.020  1.00  0.00           H  
HETATM   62  H3  UNL     1     -15.816   2.064  -1.281  1.00  0.00           H  
HETATM   63  H4  UNL     1     -19.316   0.114  -1.612  1.00  0.00           H  
HETATM   64  H5  UNL     1     -18.314   0.010  -0.125  1.00  0.00           H  
HETATM   65  H6  UNL     1     -18.129  -1.289  -1.338  1.00  0.00           H  
HETATM   66  H7  UNL     1     -16.885  -0.968  -3.239  1.00  0.00           H  
HETATM   67  H8  UNL     1     -15.777   0.783  -4.729  1.00  0.00           H  
HETATM   68  H9  UNL     1     -15.385   1.763  -3.247  1.00  0.00           H  
HETATM   69  H10 UNL     1     -13.478   0.505  -4.253  1.00  0.00           H  
HETATM   70  H11 UNL     1     -14.350  -1.018  -4.005  1.00  0.00           H  
HETATM   71  H12 UNL     1     -13.656  -1.631  -0.703  1.00  0.00           H  
HETATM   72  H13 UNL     1     -14.836  -0.247  -0.447  1.00  0.00           H  
HETATM   73  H14 UNL     1     -15.176  -1.531  -1.695  1.00  0.00           H  
HETATM   74  H15 UNL     1     -11.937   0.956  -2.753  1.00  0.00           H  
HETATM   75  H16 UNL     1     -11.652   1.314  -0.226  1.00  0.00           H  
HETATM   76  H17 UNL     1     -12.425  -0.274   0.097  1.00  0.00           H  
HETATM   77  H18 UNL     1     -10.594  -1.393  -1.116  1.00  0.00           H  
HETATM   78  H19 UNL     1      -9.850   0.186  -1.396  1.00  0.00           H  
HETATM   79  H20 UNL     1     -11.656  -0.533   1.980  1.00  0.00           H  
HETATM   80  H21 UNL     1     -10.254  -1.499   2.557  1.00  0.00           H  
HETATM   81  H22 UNL     1     -11.185  -2.112   1.133  1.00  0.00           H  
HETATM   82  H23 UNL     1      -8.638   0.081   2.230  1.00  0.00           H  
HETATM   83  H24 UNL     1      -7.985   2.034   0.560  1.00  0.00           H  
HETATM   84  H25 UNL     1      -8.143   0.776  -0.751  1.00  0.00           H  
HETATM   85  H26 UNL     1      -6.437   0.593   1.728  1.00  0.00           H  
HETATM   86  H27 UNL     1      -6.594  -0.683   0.440  1.00  0.00           H  
HETATM   87  H28 UNL     1      -4.657   3.093  -0.176  1.00  0.00           H  
HETATM   88  H29 UNL     1      -5.888   2.831   1.135  1.00  0.00           H  
HETATM   89  H30 UNL     1      -6.412   3.116  -0.534  1.00  0.00           H  
HETATM   90  H31 UNL     1      -4.108   1.311  -1.546  1.00  0.00           H  
HETATM   91  H32 UNL     1      -4.765  -0.986  -2.438  1.00  0.00           H  
HETATM   92  H33 UNL     1      -5.338  -1.485  -0.845  1.00  0.00           H  
HETATM   93  H34 UNL     1      -3.097  -2.275  -1.081  1.00  0.00           H  
HETATM   94  H35 UNL     1      -2.470  -0.652  -1.484  1.00  0.00           H  
HETATM   95  H36 UNL     1      -3.385  -2.452   2.009  1.00  0.00           H  
HETATM   96  H37 UNL     1      -4.647  -2.468   0.774  1.00  0.00           H  
HETATM   97  H38 UNL     1      -4.683  -1.163   2.071  1.00  0.00           H  
HETATM   98  H39 UNL     1      -2.452  -0.037   2.259  1.00  0.00           H  
HETATM   99  H40 UNL     1      -1.680   1.838   0.594  1.00  0.00           H  
HETATM  100  H41 UNL     1      -1.183   0.566  -0.538  1.00  0.00           H  
HETATM  101  H42 UNL     1       0.644   1.504   1.002  1.00  0.00           H  
HETATM  102  H43 UNL     1      -0.345   1.050   2.376  1.00  0.00           H  
HETATM  103  H44 UNL     1       0.664  -2.492   2.343  1.00  0.00           H  
HETATM  104  H45 UNL     1      -0.659  -1.369   2.932  1.00  0.00           H  
HETATM  105  H46 UNL     1      -0.785  -2.283   1.368  1.00  0.00           H  
HETATM  106  H47 UNL     1       2.204  -1.840   1.171  1.00  0.00           H  
HETATM  107  H48 UNL     1       2.315   1.195   0.274  1.00  0.00           H  
HETATM  108  H49 UNL     1       3.565   0.291   1.088  1.00  0.00           H  
HETATM  109  H50 UNL     1       2.260  -0.494  -1.650  1.00  0.00           H  
HETATM  110  H51 UNL     1       3.638   0.593  -1.575  1.00  0.00           H  
HETATM  111  H52 UNL     1       2.205  -2.688  -0.906  1.00  0.00           H  
HETATM  112  H53 UNL     1       3.667  -3.474  -1.651  1.00  0.00           H  
HETATM  113  H54 UNL     1       3.615  -3.275   0.094  1.00  0.00           H  
HETATM  114  H55 UNL     1       5.794  -2.409  -1.300  1.00  0.00           H  
HETATM  115  H56 UNL     1       5.622   0.309  -2.442  1.00  0.00           H  
HETATM  116  H57 UNL     1       7.119  -0.530  -1.804  1.00  0.00           H  
HETATM  117  H58 UNL     1       5.198   1.365  -0.261  1.00  0.00           H  
HETATM  118  H59 UNL     1       6.857   1.587  -0.743  1.00  0.00           H  
HETATM  119  H60 UNL     1       7.333   2.023   1.957  1.00  0.00           H  
HETATM  120  H61 UNL     1       5.592   1.972   1.725  1.00  0.00           H  
HETATM  121  H62 UNL     1       6.258   0.851   2.918  1.00  0.00           H  
HETATM  122  H63 UNL     1       7.269  -1.452   0.093  1.00  0.00           H  
HETATM  123  H64 UNL     1       7.291  -2.484   2.434  1.00  0.00           H  
HETATM  124  H65 UNL     1       8.869  -1.912   1.820  1.00  0.00           H  
HETATM  125  H66 UNL     1       7.183  -0.718   4.112  1.00  0.00           H  
HETATM  126  H67 UNL     1       8.608  -1.717   4.111  1.00  0.00           H  
HETATM  127  H68 UNL     1       8.799   2.067   4.723  1.00  0.00           H  
HETATM  128  H69 UNL     1       8.620   0.517   5.586  1.00  0.00           H  
HETATM  129  H70 UNL     1      10.247   1.035   5.110  1.00  0.00           H  
HETATM  130  H71 UNL     1       9.612   0.179   1.537  1.00  0.00           H  
HETATM  131  H72 UNL     1      10.389   2.625   1.802  1.00  0.00           H  
HETATM  132  H73 UNL     1      10.438   2.407   3.553  1.00  0.00           H  
HETATM  133  H74 UNL     1      12.649   2.407   2.680  1.00  0.00           H  
HETATM  134  H75 UNL     1      12.247   0.787   3.437  1.00  0.00           H  
HETATM  135  H76 UNL     1      11.354  -0.595   0.115  1.00  0.00           H  
HETATM  136  H77 UNL     1      12.936  -1.298   0.787  1.00  0.00           H  
HETATM  137  H78 UNL     1      11.544  -1.067   1.839  1.00  0.00           H  
HETATM  138  H79 UNL     1      13.863   2.327   0.927  1.00  0.00           H  
HETATM  139  H80 UNL     1      13.943   1.406  -1.439  1.00  0.00           H  
HETATM  140  H81 UNL     1      13.477  -0.258  -0.813  1.00  0.00           H  
HETATM  141  H82 UNL     1      18.056  -0.064  -0.686  1.00  0.00           H  
HETATM  142  H83 UNL     1      19.053  -0.700  -3.409  1.00  0.00           H  
HETATM  143  H84 UNL     1      17.201   1.073  -6.190  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    4    4
CONECT    3   63   64   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8    9    9
CONECT    8   71   72   73
CONECT    9   10   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   14   14
CONECT   13   79   80   81
CONECT   14   15   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   19   19
CONECT   18   87   88   89
CONECT   19   20   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   24   24
CONECT   23   95   96   97
CONECT   24   25   98
CONECT   25   26   99  100
CONECT   26   27  101  102
CONECT   27   28   29   29
CONECT   28  103  104  105
CONECT   29   30  106
CONECT   30   31  107  108
CONECT   31   32  109  110
CONECT   32   33   34   34
CONECT   33  111  112  113
CONECT   34   35  114
CONECT   35   36  115  116
CONECT   36   37  117  118
CONECT   37   38   39   39
CONECT   38  119  120  121
CONECT   39   40  122
CONECT   40   41  123  124
CONECT   41   42  125  126
CONECT   42   43   44   44
CONECT   43  127  128  129
CONECT   44   45  130
CONECT   45   46  131  132
CONECT   46   47  133  134
CONECT   47   48   49   49
CONECT   48  135  136  137
CONECT   49   50  138
CONECT   50   51  139  140
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54  141
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  142
CONECT   59  143
END

HMDB0059616
     RDKit          3D
all-trans-Decaprenyl diphosphate
143142  0  0  0  0  0  0  0  0999 V2000
  -16.9230    1.9513   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
all-trans-Decaprenyl diphosphoric acid	Generator
Decaprenyl diphosphoric acid	Generator

Molecular Formula

C₅₀H₈₄O₇P₂

Average Mass

859.1453

Monoisotopic Mass

858.569228066

IUPAC Name

({[(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

decaprenyl diphosphate

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)

InChI Key

FSCYHDCTHRVSKN-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol diphosphates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
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 Framework

Aliphatic acyclic compounds

External Descriptors

polyprenol diphosphate (CHEBI:53043 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00032 g/L	ALOGPS
logP	8.9	ALOGPS
logP	15.23	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	263.35 m³·mol⁻¹	ChemAxon
Polarizability	103.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0560-0200009460-3b1abcb01c8d9f4817fb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1111109200-bceb19e3f40f2424887b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-0232339000-5cde4543c96f6f88ff18	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0400000090-d5f49448e5726abd3a0a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-7900000010-c51f65f9878cace4fa01	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0d9fac3c81a88e14dad1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000090-093ecf1c976d87a41f65	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2400010290-bb5f10b91d3bd86a3e46	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9400000000-c9258da5f7e1bcf30955	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0100001490-59124ee62549de39e9ec	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00m0-0001007910-81a39312a6e8bb7dee6d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pi-0219555310-5c4773b5eb03f35064e4	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0196783	Decaprenyl-diphosphate synthase subunit 2	Unknown	Q86YH6
MMDBp0196789	Decaprenyl-diphosphate synthase subunit 1	Unknown	Q5T2R2

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059616

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4575322

KEGG Compound ID

C17432

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5462210

PDB ID

Not Available

ChEBI ID

53043

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for decaprenyl diphosphate (MMDBc0033070)

MOL for #<Metabolite:0x00005634c278c088>

3D MOL for #<Metabolite:0x00005634c278c088>

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3D-SDF for #<Metabolite:0x00005634c278c088>

PDB for #<Metabolite:0x00005634c278c088>

3D PDB for #<Metabolite:0x00005634c278c088>

SMILES for #<Metabolite:0x00005634c278c088>

INCHI for #<Metabolite:0x00005634c278c088>

Structure for #<Metabolite:0x00005634c278c088>

3D Structure for #<Metabolite:0x00005634c278c088>