MiMeDB: Showing metabocard for 2-trans,6-trans,10-trans-Geranylgeranyl diphosphate (MMDBc0032969)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:20 UTC

Update Date

2024-10-13 12:28:11 UTC

Metabolite ID

MMDBc0032969

Metabolite Identification

Common Name

2-trans,6-trans,10-trans-Geranylgeranyl diphosphate

Description

2-trans,6-trans,10-trans-geranylgeranyl diphosphate, also known as geranylgeranyl pyrophosphate, geranylgeranyl-PP or GGPP, is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. This compound belongs to the family of acyclic diterpenes. These are diterpenes (compounds made of four consecutive isoprene units) that do not contain a cycle. Thus, GGPP is considered to be an isoprenoid lipid molecule. GGPP is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652309042000302D          

 29 28  0  0  0  0            999 V2000
10002.8771 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1622 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5920 9998.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4474 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3070 9999.0628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.7304 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4474 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0219 9998.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8931 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.7187 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0154 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7368 9999.0628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3015 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3231 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.4558 9998.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.1485 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5858 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8701 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5858 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1565 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4408 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7251 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0114 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7251 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2958 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5821 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8664 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1507 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8664 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0004486
     RDKit          3D
Geranylgeranyl-PP
 65 64  0  0  0  0  0  0  0  0999 V2000
   -7.9051    1.4874    3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453    1.3171    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9154    1.4670    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    1.0334    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015    0.8883    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.4355    2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.9580    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.2795   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -1.1896    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -1.7064   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.6651   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.1073   -1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -1.4087   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.2275   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -1.6606   -2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -0.6468   -3.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.1343   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    0.6836   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.3487   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    0.1024   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    0.7988   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    1.2589    0.5203 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8616    2.6389    1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565    1.2329   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.1299    1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925    0.1312    2.3645 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4292   -1.2844    2.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    0.5308    4.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8464    1.2673    1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9701    1.6940    3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    2.3720    3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6345    0.5635    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7834    1.8798    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7487    2.1253    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608    0.4880    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    0.9313    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    1.6702    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485    1.1040    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -0.3353    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -1.1833    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -2.1999   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245   -0.4564   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -1.3632    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -0.9731    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.5855    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -2.0774   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.4207    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    0.3008   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.7811   -3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.1942   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -2.4924   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.0191   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.5486   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -2.0190   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.2814   -3.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -1.0974   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.9840   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    1.6833   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.1670   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759   -0.9234   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -0.8352   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    0.6328   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    0.3175   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9243    0.8656    4.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344    1.9413    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  0
 28 64  1  0
 29 65  1  0
M  END


  Mrv1652309042000302D          

 29 28  0  0  0  0            999 V2000
10002.8771 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1622 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5920 9998.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4474 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3070 9999.0628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.7304 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4474 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0219 9998.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8931 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.7187 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0154 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7368 9999.0628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3015 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3231 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.4558 9998.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.1485 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5858 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8701 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5858 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1565 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4408 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7251 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0114 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7251 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2958 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5821 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8664 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1507 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8664 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032969

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O

> <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)/b18-11+,19-13+,20-15+

> <INCHI_KEY>
OINNEUNVOZHBOX-QIRCYJPOSA-N

> <FORMULA>
C20H36O7P2

> <MOLECULAR_WEIGHT>
450.4432

> <EXACT_MASS>
450.19362653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.8204807988394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
5.276447335666666

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
120.5331

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geranylgeranyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004486
     RDKit          3D
Geranylgeranyl-PP
 65 64  0  0  0  0  0  0  0  0999 V2000
   -7.9051    1.4874    3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453    1.3171    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9154    1.4670    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    1.0334    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015    0.8883    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.4355    2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.9580    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.2795   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -1.1896    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -1.7064   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.6651   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.1073   -1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -1.4087   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.2275   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -1.6606   -2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -0.6468   -3.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.1343   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    0.6836   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.3487   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    0.1024   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    0.7988   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    1.2589    0.5203 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8616    2.6389    1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565    1.2329   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.1299    1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925    0.1312    2.3645 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4292   -1.2844    2.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    0.5308    4.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8464    1.2673    1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9701    1.6940    3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    2.3720    3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6345    0.5635    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7834    1.8798    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7487    2.1253    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608    0.4880    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    0.9313    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    1.6702    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485    1.1040    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -0.3353    3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -1.1833    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -2.1999   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245   -0.4564   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -1.3632    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -0.9731    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.5855    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -2.0774   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.4207    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    0.3008   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.7811   -3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.1942   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -2.4924   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.0191   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.5486   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -2.0190   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.2814   -3.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -1.0974   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.9840   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    1.6833   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.1670   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759   -0.9234   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -0.8352   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    0.6328   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    0.3175   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9243    0.8656    4.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344    1.9413    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  0
 28 64  1  0
 29 65  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8672.0378664.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.7038664.149   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8673.3728664.149   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8669.3688664.917   0.000  0.00  0.00           C+0
HETATM    5  P   UNK     0    8674.7068664.917   0.000  0.00  0.00           P+0
HETATM    6  C   UNK     0    8668.0308664.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8669.3688666.457   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8676.0418664.149   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8673.9348666.252   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8675.4758666.252   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8666.6958664.917   0.000  0.00  0.00           C+0
HETATM   12  P   UNK     0    8677.3758664.917   0.000  0.00  0.00           P+0
HETATM   13  C   UNK     0    8665.3638664.149   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8676.6038666.252   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8678.7178664.145   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8678.1448666.252   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8664.0278664.917   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.6918664.149   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8664.0278666.457   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8661.3598664.917   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8660.0238664.149   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8658.6878664.917   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8657.3558664.149   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8658.6878666.457   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8656.0198664.917   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8654.6878664.149   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8653.3518664.917   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8652.0158664.149   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8653.3518666.457   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    8    9   10                                             
CONECT    6    4   11                                                       
CONECT    7    4                                                            
CONECT    8    5   12                                                       
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6   13                                                       
CONECT   12    8   14   15   16                                             
CONECT   13   11   17                                                       
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0004486
HETATM    1  C1  UNL     1      -7.905   1.487   3.257  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.745   1.317   1.794  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.915   1.467   0.915  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.551   1.033   1.308  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.402   0.888   2.196  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.734  -0.435   2.248  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.172  -0.958   1.005  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.991  -1.279  -0.178  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.866  -1.190   0.920  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.133  -1.706  -0.235  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.102  -0.665  -0.625  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.306  -1.107  -1.796  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.939  -1.409  -3.099  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.024  -1.227  -1.637  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.871  -1.661  -2.756  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.842  -0.647  -3.268  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.823  -0.134  -2.281  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.378   0.684  -1.142  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.143  -0.349  -2.443  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.202   0.102  -1.540  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.821   0.799  -0.432  1.00  0.00           O  
HETATM   22  P1  UNL     1       7.115   1.259   0.520  1.00  0.00           P  
HETATM   23  O2  UNL     1       6.862   2.639   1.069  1.00  0.00           O  
HETATM   24  O3  UNL     1       8.557   1.233  -0.401  1.00  0.00           O  
HETATM   25  O4  UNL     1       7.309   0.130   1.757  1.00  0.00           O  
HETATM   26  P2  UNL     1       8.892   0.131   2.364  1.00  0.00           P  
HETATM   27  O5  UNL     1       9.429  -1.284   2.179  1.00  0.00           O  
HETATM   28  O6  UNL     1       8.829   0.531   4.020  1.00  0.00           O  
HETATM   29  O7  UNL     1       9.846   1.267   1.585  1.00  0.00           O  
HETATM   30  H1  UNL     1      -8.970   1.694   3.524  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.331   2.372   3.639  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.634   0.563   3.817  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.783   1.880   1.479  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.749   2.125   0.057  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.261   0.488   0.503  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.480   0.931   0.228  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.632   1.670   1.984  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.749   1.104   3.253  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.898  -0.335   3.002  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.423  -1.183   2.744  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.652  -2.200  -0.702  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.925  -0.456  -0.910  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.058  -1.363   0.126  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.252  -0.973   1.811  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.527  -2.585   0.137  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.705  -2.077  -1.073  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.440  -0.421   0.228  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.617   0.301  -0.886  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.551  -0.781  -3.926  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.024  -1.194  -3.025  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.867  -2.492  -3.369  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.438  -1.019  -0.650  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.496  -2.549  -2.413  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.184  -2.019  -3.575  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.296   0.281  -3.630  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.384  -1.097  -4.142  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.297   0.984  -1.287  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.910   1.683  -1.143  1.00  0.00           H  
HETATM   59  H30 UNL     1       3.447   0.167  -0.182  1.00  0.00           H  
HETATM   60  H31 UNL     1       5.376  -0.923  -3.362  1.00  0.00           H  
HETATM   61  H32 UNL     1       6.722  -0.835  -1.168  1.00  0.00           H  
HETATM   62  H33 UNL     1       7.021   0.633  -2.092  1.00  0.00           H  
HETATM   63  H34 UNL     1       8.620   0.318  -0.780  1.00  0.00           H  
HETATM   64  H35 UNL     1       7.924   0.866   4.257  1.00  0.00           H  
HETATM   65  H36 UNL     1      10.234   1.941   2.222  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9    9
CONECT    8   41   42   43
CONECT    9   10   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14   14
CONECT   13   49   50   51
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   19   19
CONECT   18   57   58   59
CONECT   19   20   60
CONECT   20   21   61   62
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   63
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   64
CONECT   29   65
END

HMDB0004486
     RDKit          3D
Geranylgeranyl-PP
 65 64  0  0  0  0  0  0  0  0999 V2000
   -7.9051    1.4874    3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453    1.3171    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9154    1.4670    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    1.0334    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015    0.8883    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.4355    2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.9580    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.2795   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
all-trans-Geranylgeranyl diphosphate	ChEBI
all-trans-Geranylgeranyl pyrophosphate	ChEBI
Geranylgeranyl diphosphate	ChEBI
Geranylgeranyl pyrophosphate	ChEBI
GGDP	ChEBI
(2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate	Kegg
all-trans-Geranylgeranyl diphosphoric acid	Generator
all-trans-Geranylgeranyl pyrophosphoric acid	Generator
Geranylgeranyl diphosphoric acid	Generator
Geranylgeranyl pyrophosphoric acid	Generator
(2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphoric acid	Generator
2-trans,6-trans,10-trans-Geranylgeranyl diphosphate	HMDB
3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl diphosphate	HMDB
all-trans-Geranyl-geranyl-PP	HMDB
Geranylgeranyl-diphosphate	HMDB
Geranylgeraniol diphosphate	HMDB
Geranylgeranyl pyrophosphate, (Z,e,e)-isomer	HMDB
Nerylneryl diphosphate	HMDB
GGPP Diphosphate	HMDB
Geranylgeranyl pyrophosphate, 14C-labeled, (e,e,e)-isomer	HMDB
GGPP CPD	HMDB

Molecular Formula

C₂₀H₃₆O₇P₂

Average Mass

450.4432

Monoisotopic Mass

450.19362653

IUPAC Name

{[hydroxy({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

geranylgeranyl diphosphate

CAS Registry Number

6699-20-3

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O

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)/b18-11+,19-13+,20-15+

InChI Key

OINNEUNVOZHBOX-QIRCYJPOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
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

geranylgeranyl diphosphate (CHEBI:48861 )
Acyclic diterpenoids (C00353 )
Linear diterpenes (C00353 )
Acyclic diterpenoids (LMPR0104010001 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0046 g/L	ALOGPS
logP	3.57	ALOGPS
logP	5.28	ChemAxon
logS	-5	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	14	ChemAxon
Refractivity	120.53 m³·mol⁻¹	ChemAxon
Polarizability	47.82 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

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Feces

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
MMDBp0192549	Geranylgeranyl pyrophosphate synthase	Enzyme	O95749	Homo sapiens
MMDBp0193285	Geranylgeranyl transferase type-1 subunit beta	Unknown	P53609	Homo sapiens
MMDBp0193286	Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Enzyme	P49354	Homo sapiens
MMDBp0196923	Geranylgeranyl transferase type-2 subunit alpha	Unknown	Q92696
MMDBp0196924	Geranylgeranyl transferase type-2 subunit beta	Unknown	P53611

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019939	Farnesyl pyrophosphate	2-trans,6-trans,10-trans-Geranylgeranyl diphosphate	Unknown Protein		PathBank	31602464
MMDBr0024677	L-Cysteine	diphosphate	Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Farnesylation	RHEA	34755880
MMDBr0024678	L-Cysteine	diphosphate	Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Farnesylation	RHEA	34755880

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	3	Human feces; Human saliva	Unknown
Bacteria/Eubacteria	Firmicutes	322	Human feces; Human pleural fluid plaque; Pig ; Human ; Human urine; Human mucosa; Human sputum; Human saliva; Human supragingival plaque; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	132	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	77	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	48	Human feces; Human appendix biopsy; Human ; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Firmicutes	24	Human feces; Human pleural fluid plaque; Pig ; Human ; Human urine; Human mucosa; Human sputum; Human saliva; Human supragingival plaque; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	10	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Proteobacteria	4	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	nah	1
Archaea/Archaea	Crenarchaeota	4		Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	15		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

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

External Links

HMDB ID

HMDB0004486

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

447277

PDB ID

GRG

ChEBI ID

48861

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Denis M, Bissonnette R, Haidar B, Krimbou L, Bouvier M, Genest J: Expression, regulation, and activity of ABCA1 in human cell lines. Mol Genet Metab. 2003 Apr;78(4):265-74. doi: 10.1016/s1096-7192(03)00020-9. [PubMed:12706378 ]
Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for 2-trans,6-trans,10-trans-Geranylgeranyl diphosphate (MMDBc0032969)

MOL for #<Metabolite:0x00007f920fcd1c40>

3D MOL for #<Metabolite:0x00007f920fcd1c40>

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3D-SDF for #<Metabolite:0x00007f920fcd1c40>

PDB for #<Metabolite:0x00007f920fcd1c40>

3D PDB for #<Metabolite:0x00007f920fcd1c40>

SMILES for #<Metabolite:0x00007f920fcd1c40>

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Structure for #<Metabolite:0x00007f920fcd1c40>

3D Structure for #<Metabolite:0x00007f920fcd1c40>