MiMeDB: Showing metabocard for Trans,Trans,Cis-Geranylgeranyl Diphosphate (MMDBc0048236)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:54:27 UTC

Update Date

2022-09-01 02:14:24 UTC

MiMeDB ID

MMDBc0048236

Metabolite Identification

Common Name

Trans,Trans,Cis-Geranylgeranyl Diphosphate

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292223542D          

 62 61  0  0  0  0            999 V2000
    3.3000   -7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -8.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -8.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -8.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -6.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -6.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -5.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -3.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
    3.3000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -0.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.1091    0.0000 H   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
    0.5482   -1.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.5381    0.0000 H   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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
   -1.1497   -0.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -1.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6829    0.0000 O   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
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -2.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  2  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 18 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
M  CHG  3  44  -1  48  -1  49  -1
M  END


  Mrv1652304292223542D          

 62 61  0  0  0  0            999 V2000
    3.3000   -7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -8.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -8.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -8.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -6.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -6.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -5.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -3.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
    3.3000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -0.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    0.1091    0.0000 H   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
    0.5482   -1.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.5381    0.0000 H   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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
   -1.1497   -0.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -1.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6829    0.0000 O   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
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -2.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -2.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  2  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 18 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
M  CHG  3  44  -1  48  -1  49  -1
M  END
> <DATABASE_ID>
MMDBc0048236

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])OP([O-])(=O)OP([O-])([O-])=O)\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15-

> <INCHI_KEY>
OINNEUNVOZHBOX-KWBDAJKESA-K

> <FORMULA>
C20H33O7P2

> <MOLECULAR_WEIGHT>
447.426

> <EXACT_MASS>
447.171798138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.537976364306246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphono]oxy}phosphonate

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.276447335666666

> <ALOGPS_LOGS>
-3.88

> <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>
121.78

> <JCHEM_REFRACTIVITY>
117.16799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphono]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0       6.160 -13.337   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.620 -13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850 -14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620 -16.004   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       3.286 -16.774   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0       5.390 -17.338   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0       5.954 -15.234   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       2.310 -14.670   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       2.310 -13.130   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       0.770 -14.670   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       2.310 -16.210   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       2.474 -11.312   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.474 -12.694   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       5.996 -11.361   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       5.996  -9.978   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       6.160  -8.002   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.474  -5.977   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.474  -7.360   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.996  -6.026   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.996  -4.644   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       6.160  -2.667   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       5.137  -0.487   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.940   0.204   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       1.023  -2.180   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.220  -2.871   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -2.146  -0.643   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.146  -2.025   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      -0.770  -4.001   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      -2.104  -3.231   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.540  -5.335   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      -3.080  -5.335   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      -4.620  -5.335   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      -3.080  -3.795   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      -3.080  -6.875   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       3.644   0.564   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.080   2.667   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.976   2.104   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       0.855  -3.497   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.265  -5.132   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.927  -5.412   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0       2.310  -7.796   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.770  -9.336   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.310 -10.876   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    3    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   59                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   55                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   51                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51   36   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   27   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   18   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

Synonyms

Not Available

Chemical Formula

C₂₀H₃₃O₇P₂

Average Molecular Weight

447.426

Monoisotopic Molecular Weight

447.171798138

IUPAC Name

{[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphono]oxy}phosphonate

Traditional Name

[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphono]oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])OP([O-])(=O)OP([O-])([O-])=O)\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15-

InChI Key

OINNEUNVOZHBOX-KWBDAJKESA-K

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	4.7	ALOGPS
logP	5.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.78 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	117.17 m³·mol⁻¹	ChemAxon
Polarizability	46.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Firmicutes	202	Human Feces; Human ; Pig ; Cattle	Metabolic reconstruction
Actinobacteria	50	Human Feces; Human	Metabolic reconstruction
Verrucomicrobia	1	Human	Metabolic reconstruction
Bacteroidetes	56	Human Feces; Human	Metabolic reconstruction
Proteobacteria	118	Human ; Human Feces; Pig	Metabolic reconstruction
Euryarchaeota	5	Human Feces; Human ; Cattle	Metabolic reconstruction
Spirochaetes	1	Human Feces	Metabolic reconstruction
Thaumarchaeota	1	Human Feces	Metabolic reconstruction
Fusobacteria	2	Human	Metabolic reconstruction
Synergistetes	1	Human Feces	Metabolic reconstruction
Planctomycetes	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Trans,Trans,Cis-Geranylgeranyl Diphosphate (MMDBc0048236)

MOL for #<Metabolite:0x000055b76df8c1c0>

3D MOL for #<Metabolite:0x000055b76df8c1c0>

3D SDF for #<Metabolite:0x000055b76df8c1c0>

3D-SDF for #<Metabolite:0x000055b76df8c1c0>

PDB for #<Metabolite:0x000055b76df8c1c0>

3D PDB for #<Metabolite:0x000055b76df8c1c0>

SMILES for #<Metabolite:0x000055b76df8c1c0>

INCHI for #<Metabolite:0x000055b76df8c1c0>

Structure for #<Metabolite:0x000055b76df8c1c0>

3D Structure for #<Metabolite:0x000055b76df8c1c0>