MiMeDB: Showing metabocard for di-trans,poly-cis-Decaprenyl diphosphate (MMDBc0032939)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:28:09 UTC

Update Date

2022-08-31 21:48:50 UTC

Metabolite ID

MMDBc0032939

Metabolite Identification

Common Name

di-trans,poly-cis-Decaprenyl diphosphate

Description

Di-trans,poly-cis-Decaprenyl diphosphate is a prenol lipid, specifically an isoprenoid-disphosphate. Prenol lipids are synthesized from the 5-carbon precursors isopentenyl diphosphate and dimethylallyl diphosphate that are produced mainly via the mevalonic acid pathway. Simple isoprenoids like Di-trans,poly-cis-Decaprenyl diphosphate are formed by the successive addition of C5 units.[Wikipedia] It is involved in di-trans,poly-cis-undecaprenyl phosphate biosynthesis pathway.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv0541 02241222092D          
 
 59 58  0  0  0  0            999 V2000
   10.8075  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137  -12.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6650  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9637  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4787  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0350  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475  -12.0450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812  -12.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475  -12.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150  -12.0450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487  -12.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150  -12.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20  1  1  0  0  0  0
  9 11  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  2  0  0  0  0
 56 55  1  0  0  0  0
 56 57  1  0  0  0  0
 59 56  2  0  0  0  0
 58 59  1  0  0  0  0
 51 50  1  0  0  0  0
 51 52  1  0  0  0  0
 54 51  2  0  0  0  0
 53 54  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 49 46  2  0  0  0  0
 48 49  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  0  0  0  0
 44 41  2  0  0  0  0
 43 44  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 36  2  0  0  0  0
 38 39  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 31  2  0  0  0  0
 33 34  1  0  0  0  0
 30  5  1  0  0  0  0
  2 38  1  0  0  0  0
 35 43  1  0  0  0  0
 40 48  1  0  0  0  0
 45 53  1  0  0  0  0
 50 58  1  0  0  0  0
  1 55  1  0  0  0  0
  7 33  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15   2   3   4   5   6  30  31  32  33  34  35  36  37  38  39
M  SAL   1 15  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54
M  SAL   1  5  55  56  57  58  59
M  SPA   1  5   2   3   4   5   6
M  SDI   1  4    8.5800  -12.0862    8.5800   -8.9925
M  SDI   1  4   10.3537   -8.9925   10.3537  -12.0862
M  SBL   1  2  58  57
M  SMT   1 7
M  END

 
  Mrv0541 02241222092D          
 
 59 58  0  0  0  0            999 V2000
   10.8075  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137  -12.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6650  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9637  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4787  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0350  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475  -12.0450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812  -12.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475  -12.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150  -12.0450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487  -12.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150  -12.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20  1  1  0  0  0  0
  9 11  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  2  0  0  0  0
 56 55  1  0  0  0  0
 56 57  1  0  0  0  0
 59 56  2  0  0  0  0
 58 59  1  0  0  0  0
 51 50  1  0  0  0  0
 51 52  1  0  0  0  0
 54 51  2  0  0  0  0
 53 54  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 49 46  2  0  0  0  0
 48 49  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  0  0  0  0
 44 41  2  0  0  0  0
 43 44  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 36  2  0  0  0  0
 38 39  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 31  2  0  0  0  0
 33 34  1  0  0  0  0
 30  5  1  0  0  0  0
  2 38  1  0  0  0  0
 35 43  1  0  0  0  0
 40 48  1  0  0  0  0
 45 53  1  0  0  0  0
 50 58  1  0  0  0  0
  1 55  1  0  0  0  0
  7 33  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15   2   3   4   5   6  30  31  32  33  34  35  36  37  38  39
M  SAL   1 15  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54
M  SAL   1  5  55  56  57  58  59
M  SPA   1  5   2   3   4   5   6
M  SDI   1  4    8.5800  -12.0862    8.5800   -8.9925
M  SDI   1  4   10.3537   -8.9925   10.3537  -12.0862
M  SBL   1  2  58  57
M  SMT   1 7
M  END
> <DATABASE_ID>
MMDBc0032939

> <DATABASE_NAME>
MIME

> <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/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(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)/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-

> <INCHI_KEY>
FSCYHDCTHRVSKN-UNOAJODNSA-N

> <FORMULA>
C50H84O7P2

> <MOLECULAR_WEIGHT>
859.1453

> <EXACT_MASS>
858.569228066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
101.54633710706271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E)-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>
113.28999999999999

> <JCHEM_REFRACTIVITY>
263.34870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E)-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}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.174 -19.019   0.000  0.00  0.00           C+0
HETATM    2  C           1      19.019 -19.789   0.000  0.00  0.00           C+0
HETATM    3  C           1      17.633 -19.019   0.000  0.00  0.00           C+0
HETATM    4  C           1      17.633 -17.479   0.000  0.00  0.00           C+0
HETATM    5  C           1      16.324 -21.329   0.000  0.00  0.00           C+0
HETATM    6  C           1      16.324 -19.789   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.399 -22.484   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      35.266 -19.789   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.880 -19.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.494 -19.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.880 -17.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.108 -19.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.799 -19.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.413 -19.019   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.027 -19.789   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.413 -17.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.641 -19.019   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.332 -19.789   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.946 -19.019   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.560 -19.789   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.946 -17.479   0.000  0.00  0.00           C+0
HETATM   22  P   UNK     0      12.782 -22.484   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      11.165 -22.484   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.782 -20.867   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.782 -24.101   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       9.548 -22.484   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       7.931 -22.484   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.548 -20.867   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.548 -24.101   0.000  0.00  0.00           O+0
HETATM   30  C           1      19.019 -19.789   0.000  0.00  0.00           C+0
HETATM   31  C           1      17.633 -19.019   0.000  0.00  0.00           C+0
HETATM   32  C           1      17.633 -17.479   0.000  0.00  0.00           C+0
HETATM   33  C           1      16.324 -21.329   0.000  0.00  0.00           C+0
HETATM   34  C           1      16.324 -19.789   0.000  0.00  0.00           C+0
HETATM   35  C           1      19.019 -19.789   0.000  0.00  0.00           C+0
HETATM   36  C           1      17.633 -19.019   0.000  0.00  0.00           C+0
HETATM   37  C           1      17.633 -17.479   0.000  0.00  0.00           C+0
HETATM   38  C           1      16.324 -21.329   0.000  0.00  0.00           C+0
HETATM   39  C           1      16.324 -19.789   0.000  0.00  0.00           C+0
HETATM   40  C           1      19.019 -19.789   0.000  0.00  0.00           C+0
HETATM   41  C           1      17.633 -19.019   0.000  0.00  0.00           C+0
HETATM   42  C           1      17.633 -17.479   0.000  0.00  0.00           C+0
HETATM   43  C           1      16.324 -21.329   0.000  0.00  0.00           C+0
HETATM   44  C           1      16.324 -19.789   0.000  0.00  0.00           C+0
HETATM   45  C           1      19.019 -19.789   0.000  0.00  0.00           C+0
HETATM   46  C           1      17.633 -19.019   0.000  0.00  0.00           C+0
HETATM   47  C           1      17.633 -17.479   0.000  0.00  0.00           C+0
HETATM   48  C           1      16.324 -21.329   0.000  0.00  0.00           C+0
HETATM   49  C           1      16.324 -19.789   0.000  0.00  0.00           C+0
HETATM   50  C           1      19.019 -19.789   0.000  0.00  0.00           C+0
HETATM   51  C           1      17.633 -19.019   0.000  0.00  0.00           C+0
HETATM   52  C           1      17.633 -17.479   0.000  0.00  0.00           C+0
HETATM   53  C           1      16.324 -21.329   0.000  0.00  0.00           C+0
HETATM   54  C           1      16.324 -19.789   0.000  0.00  0.00           C+0
HETATM   55  C           1      19.019 -19.789   0.000  0.00  0.00           C+0
HETATM   56  C           1      17.633 -19.019   0.000  0.00  0.00           C+0
HETATM   57  C           1      17.633 -17.479   0.000  0.00  0.00           C+0
HETATM   58  C           1      16.324 -21.329   0.000  0.00  0.00           C+0
HETATM   59  C           1      16.324 -19.789   0.000  0.00  0.00           C+0
CONECT    1   20   30                                                       
CONECT    2    3   53                                                       
CONECT    3    4    2    6                                                  
CONECT    4    3                                                            
CONECT    5    6   55                                                       
CONECT    6    5    3                                                       
CONECT    7   22   58                                                       
CONECT    8    9                                                            
CONECT    9    8   10   11                                                  
CONECT   10   12    9                                                       
CONECT   11    9                                                            
CONECT   12   13   10                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    1                                                       
CONECT   21   19                                                            
CONECT   22    7   23   24   25                                             
CONECT   23   22   26                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   31    1                                                       
CONECT   31   32   30   34                                                  
CONECT   32   31                                                            
CONECT   33   34   35                                                       
CONECT   34   33   31                                                       
CONECT   35   36   33                                                       
CONECT   36   37   35   39                                                  
CONECT   37   36                                                            
CONECT   38   39   40                                                       
CONECT   39   38   36                                                       
CONECT   40   41   38                                                       
CONECT   41   42   40   44                                                  
CONECT   42   41                                                            
CONECT   43   44   45                                                       
CONECT   44   43   41                                                       
CONECT   45   46   43                                                       
CONECT   46   47   45   49                                                  
CONECT   47   46                                                            
CONECT   48   49   50                                                       
CONECT   49   48   46                                                       
CONECT   50   51   48                                                       
CONECT   51   52   50   54                                                  
CONECT   52   51                                                            
CONECT   53   54    2                                                       
CONECT   54   53   51                                                       
CONECT   55   56    5                                                       
CONECT   56   57   55   59                                                  
CONECT   57   56                                                            
CONECT   58   59    7                                                       
CONECT   59   58   56                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

Synonyms

Value	Source
Ditrans,heptacis-decaprenyl diphosphate	Kegg
Ditrans,heptacis-decaprenyl diphosphoric acid	Generator
Di-trans,poly-cis-decaprenyl diphosphoric acid	Generator

Molecular Formula

C₅₀H₈₄O₇P₂

Average Mass

859.1453

Monoisotopic Mass

858.569228066

IUPAC Name

[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E)-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

{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E)-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}oxyphosphonic acid

CAS Registry Number

Not Available

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/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(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)/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-

InChI Key

FSCYHDCTHRVSKN-UNOAJODNSA-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

Not Available

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	101.55 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

Biological Properties

Cellular Locations

Not Available

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

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04509

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24892750

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Authors unspecified: Ongoing and future developments at the Universal Protein Resource. Nucleic Acids Res. 2011 Jan;39(Database issue):D214-9. doi: 10.1093/nar/gkq1020. Epub 2010 Nov 4. [PubMed:21051339 ]

Showing metabocard for di-trans,poly-cis-Decaprenyl diphosphate (MMDBc0032939)

MOL for #<Metabolite:0x00005634bf327158>

3D MOL for #<Metabolite:0x00005634bf327158>

3D SDF for #<Metabolite:0x00005634bf327158>

3D-SDF for #<Metabolite:0x00005634bf327158>

PDB for #<Metabolite:0x00005634bf327158>

3D PDB for #<Metabolite:0x00005634bf327158>

SMILES for #<Metabolite:0x00005634bf327158>

INCHI for #<Metabolite:0x00005634bf327158>

Structure for #<Metabolite:0x00005634bf327158>

3D Structure for #<Metabolite:0x00005634bf327158>