MiMeDB: Showing metabocard for Farnesylfarnesylgeranyl-PP (MMDBc0031701)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:44:58 UTC

Update Date

2022-08-31 18:23:36 UTC

Metabolite ID

MMDBc0031701

Metabolite Identification

Common Name

Farnesylfarnesylgeranyl-PP

Description

Farnesylfarnesylgeranyl-PP is a member of the chemical class known as Tetraterpenes. These are terpene molecules containing 8 consecutively linked isoprene units. It is an intermediate in ubiquinone biosysnthesis in the reaction farnesylfarnesylgeranyl-PP + p-hydroxybenzoate = 3-octaprenyl-4-hydroxybenzoate + pyrophosphate

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218132D          

 56 55  0  0  0  0            999 V2000
  -17.7375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 32 31  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 17  2  0  0  0  0
 34  3  1  0  0  0  0
 34 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35  4  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  2  0  0  0  0
 36  5  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  2  0  0  0  0
 37  6  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38  7  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39  8  1  0  0  0  0
 39 28  1  0  0  0  0
 39 29  2  0  0  0  0
 40  9  1  0  0  0  0
 40 30  1  0  0  0  0
 40 31  2  0  0  0  0
 46 32  1  0  0  0  0
 48 41  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 47  1  0  0  0  0
 49 44  1  0  0  0  0
 49 45  2  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 19  1  0  0  0  0
 51 21  1  0  0  0  0
 52 23  1  0  0  0  0
 53 25  1  0  0  0  0
 54 27  1  0  0  0  0
 55 29  1  0  0  0  0
 56 31  1  0  0  0  0
M  CHG  3  41  -1  42  -1  44  -1
M  END


  Mrv0541 08141218132D          

 56 55  0  0  0  0            999 V2000
  -17.7375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 32 31  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 17  2  0  0  0  0
 34  3  1  0  0  0  0
 34 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35  4  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  2  0  0  0  0
 36  5  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  2  0  0  0  0
 37  6  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38  7  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39  8  1  0  0  0  0
 39 28  1  0  0  0  0
 39 29  2  0  0  0  0
 40  9  1  0  0  0  0
 40 30  1  0  0  0  0
 40 31  2  0  0  0  0
 46 32  1  0  0  0  0
 48 41  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 47  1  0  0  0  0
 49 44  1  0  0  0  0
 49 45  2  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 19  1  0  0  0  0
 51 21  1  0  0  0  0
 52 23  1  0  0  0  0
 53 25  1  0  0  0  0
 54 27  1  0  0  0  0
 55 29  1  0  0  0  0
 56 31  1  0  0  0  0
M  CHG  3  41  -1  42  -1  44  -1
M  END
> <DATABASE_ID>
MMDBc0031701

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+

> <INCHI_KEY>
IKKLDISSULFFQO-DJMILUHSSA-K

> <FORMULA>
C40H65O7P2

> <MOLECULAR_WEIGHT>
719.8874

> <EXACT_MASS>
719.420552458

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.09955852012237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
11.915304435666666

> <ALOGPS_LOGS>
-6.25

> <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>
121.78

> <JCHEM_REFRACTIVITY>
212.37840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   49  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   33                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   10   33                                                       
CONECT   18   10   34                                                       
CONECT   19   11   34   50                                                  
CONECT   20   11   35                                                       
CONECT   21   12   35   51                                                  
CONECT   22   12   36                                                       
CONECT   23   13   36   52                                                  
CONECT   24   13   37                                                       
CONECT   25   14   37   53                                                  
CONECT   26   14   38                                                       
CONECT   27   15   38   54                                                  
CONECT   28   15   39                                                       
CONECT   29   16   39   55                                                  
CONECT   30   16   40                                                       
CONECT   31   32   40   56                                                  
CONECT   32   31   46                                                       
CONECT   33    1    2   17                                                  
CONECT   34    3   18   19                                                  
CONECT   35    4   20   21                                                  
CONECT   36    5   22   23                                                  
CONECT   37    6   24   25                                                  
CONECT   38    7   26   27                                                  
CONECT   39    8   28   29                                                  
CONECT   40    9   30   31                                                  
CONECT   41   48                                                            
CONECT   42   48                                                            
CONECT   43   48                                                            
CONECT   44   49                                                            
CONECT   45   49                                                            
CONECT   46   32   49                                                       
CONECT   47   48   49                                                       
CONECT   48   41   42   43   47                                             
CONECT   49   44   45   46   47                                             
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   23                                                            
CONECT   53   25                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
CONECT   56   31                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

Synonyms

Value	Source
all-trans-Octaprenyl diphosphate	ChEBI
all-trans-Octaprenyl diphosphate dianion	ChEBI
all-trans-Octaprenyl diphosphoric acid	Generator
all-trans-Octaprenyl diphosphoric acid dianion	Generator

Molecular Formula

C₄₀H₆₅O₇P₂

Average Mass

719.8874

Monoisotopic Mass

719.420552458

IUPAC Name

{[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl phosphonato]oxy}phosphonate

Traditional Name

[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl phosphonato]oxyphosphonate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+

InChI Key

IKKLDISSULFFQO-DJMILUHSSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
Bactoprenol diphosphate
Polyprenyl diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Isoprenoid phosphate
Organic pyrophosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

all-trans-polyprenyl diphosphate(3-) (CHEBI:57711 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00044 g/L	ALOGPS
logP	7.92	ALOGPS
logP	11.92	ChemAxon
logS	-6.2	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	26	ChemAxon
Refractivity	212.38 m³·mol⁻¹	ChemAxon
Polarizability	84.1 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	splash10-00di-0000000900-2bf48d5f96b478289f70	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08i0-1000039600-66d8e4759bbfa5a2eae5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6211190100-12377b8c01b34d0a47fd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000900-21a4b23c55395dc9d1eb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3100000900-59521e1c4c934a538571	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003s-9100000000-c9b9543f7652822b9b13	2015-09-15	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	680.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	55.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1526.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1946.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1780.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	1126.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	6554.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	131.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	432.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1678.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1069.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	565.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	480.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	10.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	277.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	304.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	815.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2101.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	3820.8

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Menaquinol Biosythesis		Escherichia coli Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Actinobacillus succinogenes 130Z Escherichia coli CFT073 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Rhodospirillum rubrum ATCC 11170 Saccharopolyspora erythraea NRRL 2338 Akkermansia muciniphila ATCC BAA-835 Arcobacter butzleri RM4018 Campylobacter fetus subsp. fetus 82-40 Clostridium beijerinckii NCIMB 8052 Eggerthella lenta DSM 2243 Geobacter metallireducens Haemophilus parainfluenzae T3T1 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Campylobacter concisus Campylobacter curvus Campylobacter showae Bradyrhizobium japonicum Mesorhizobium loti Methylococcus capsulatus Acidiphilium cryptum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Campylobacter gracilis Desulfovibrio salexigens Desulfovibrio piger Acidithiobacillus ferrooxidans Rhodopseudomonas palustris Chlorobium phaeobacteroides Clostridium kluyveri Corynebacterium diphtheriae Thiobacillus denitrificans Helicobacter bilis Veillonella atypica Veillonella dispar Mitsuokella multacida Burkholderia vietnamiensis Enterobacter cancerogenus Methylibium petroleiphilum Syntrophobacter fumaroxidans Citrobacter youngae Desulfovibrio magneticus Methylocella silvestris Escherichia albertii Geobacter bemidjiensis Geobacter lovleyi Syntrophus aciditrophicus Campylobacter coli Campylobacter jejuni Clostridium beijerinckii Haemophilus parainfluenzae Klebsiella variicola Parabacteroides goldsteinii Veillonella parvula Barnesiella intestinihominis Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Bradyrhizobium japonicum USDA 110 Campylobacter jejuni subsp. doylei 269.97 Campylobacter curvus 525.92 Campylobacter concisus 13826 Citrobacter koseri ATCC BAA-895 Cronobacter sakazakii ATCC BAA-894 Cryptobacterium curtum DSM 15641 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Mobiluncus curtisii ATCC 43063 Mycobacterium avium 104 Escherichia coli 042 Edwardsiella tarda FL6-60 Proteus mirabilis HI4320 Rhodococcus erythropolis PR4 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Wolinella succinogenes DSM 1740 Yersinia enterocolitica subsp. enterocolitica 8081 Aquifex aeolicus Barnesiella intestinihominis YIT 11860 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Spirosoma linguale Chlorobium limicola Thermodesulfovibrio yellowstonii Beijerinckia indica Bradyrhizobium elkanii Azorhizobium caulinodans Xanthobacter autotrophicus Parasutterella excrementihominis YIT 11859 Sutterella parvirubra Sutterella parvirubra YIT 11816 Methyloversatilis universalis Methyloversatilis universalis FAM5 Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Arcobacter butzleri Campylobacter gracilis RM3268 Campylobacter hyointestinalis Campylobacter showae CSUNSWCD Helicobacter bilis ATCC 43879 Aeromonas media Aeromonas veronii Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Yersinia enterocolitica Plesiomonas shigelloides 302-73 Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Grimontia hollisae CIP 101886 Mobiluncus curtisii Corynebacterium amycolatum Corynebacterium durum Corynebacterium durum F0235 Rhodococcus erythropolis Thermomonospora curvata Cryptobacterium curtum Bacillus firmus DS1 Mitsuokella multacida DSM 20544 Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Ralstonia eutropha H16 Shewanella frigidimarina NCIMB 400 Eggerthella sp. YY7918 Amycolatopsis mediterranei U32 Carboxydothermus hydrogenoformans Z-2901 Conexibacter woesei DSM 14684 Dehalococcoides ethenogenes 195 Dehalococcoides sp. CBDB1 Mycobacterium vanbaalenii PYR-1 Mycobacterium sp. JDM601 Nakamurella multipartita DSM 44233 Nocardioides sp. JS614 Corynebacterium diphtheriae NCTC 13129 Bacillus tusciae DSM 2912 Pseudonocardia dioxanivorans CB1190 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Saccharomonospora viridis DSM 43017 Sphaerobacter thermophilus DSM 20745 Streptomyces scabiei 87.22 Streptosporangium roseum DSM 43021 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Rhodococcus hoagii ATCC 33707 Klebsiella aerogenes KCTC 2190 Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidithiobacillus ferrooxidans ATCC 23270 Acidobacterium capsulatum ATCC 51196 Aeromonas salmonicida subsp. salmonicida A449 Rhodoferax ferrireducens T118 Vibrio fischeri MJ11 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Anaeromyxobacter dehalogenans 2CP-C Aquifex aeolicus VF5 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Burkholderia vietnamiensis G4 Burkholderia phymatum STM815 Chlorobium tepidum TLS Chlorobium phaeobacteroides DSM 266 Chlorobium limicola DSM 245 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Chloroherpeton thalassium ATCC 35110 Citrobacter rodentium ICC168 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cyanothece sp. ATCC 51142 Cyanothece sp. PCC 8801 Cyanothece sp. PCC 7424 Dehalococcoides sp. VS Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfomicrobium baculatum DSM 4028 Desulfotalea psychrophila LSv54 Desulfovibrio vulgaris str. Hildenborough Desulfovibrio vulgaris DP4 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Ferrimonas balearica DSM 9799 Geobacter metallireducens GS-15 Geobacter uraniireducens Rf4 Geobacter lovleyi SZ Geobacter bemidjiensis Bem Geobacter sp. M18 Halorhabdus utahensis DSM 12940 Heliobacterium modesticaldum Ice1 Hydrogenobacter thermophilus TK-6 Klebsiella pneumoniae 342 Lawsonia intracellularis PHE/MN1-00 Leptothrix cholodnii SP-6 Magnetospirillum magneticum AMB-1 Methylibium petroleiphilum PM1 Methylocella silvestris BL2 Microcystis aeruginosa NIES-843 Nautilia profundicola AmH Nitratiruptor sp. SB155-2 Nostoc sp. PCC 7120 Nostoc punctiforme PCC 73102 Geobacter sulfurreducens PCA Helicobacter hepaticus ATCC 51449 Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Thermodesulfovibrio yellowstonii DSM 11347 Deferribacter desulfuricans SSM1 Denitrovibrio acetiphilus DSM 12809 Calditerrivibrio nitroreducens DSM 19672 Rhodobacter capsulatus SB1003 Paracoccus denitrificans PD1222 Pectobacterium atrosepticum SCRI1043 Chlorobium luteolum DSM 273 Pelodictyon phaeoclathratiforme BU-1 Persephonella marina EX-H1 Photobacterium profundum SS9 Polaromonas naphthalenivorans CJ2 Prosthecochloris aestuarii DSM 271 Psychromonas ingrahamii 37 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris BisB5 Rhodothermus marinus DSM 4252 Roseiflexus sp. RS-1 Roseiflexus castenholzii DSM 13941 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sulfurihydrogenibium azorense Az-Fu1 Sulfurovum sp. NBC37-1 Synechococcus sp. PCC 7002 Syntrophobacter fumaroxidans MPOB Syntrophus aciditrophicus SB Thermocrinis albus DSM 14484 Thermomicrobium roseum DSM 5159 Xanthobacter autotrophicus Py2 Atlantibacter hermannii NBRC 105704 Chania multitudinisentens RB-25 Veillonella seminalis ACS-216-V-Col6b Veillonella sp. 6_1_27

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018898	1,4-Dihydroxy-2-naphthoyl-CoA	2-Demethylmenaquinol 8	1,4-dihydroxy-2-naphthoate octaprenyltransferase	Synthesis; Reverse C-prenylation of phenalenone; Transfer of a prenyl group	PathBank	31602464

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
Bacteria/Eubacteria	Proteobacteria	222	Human ; Human feces; Human feces; pleural fluid plaque; bal; Pig ; River trout ; Chicken	Unknown
Bacteria	Proteobacteria	3	Human ; Human feces; Human feces; pleural fluid plaque; bal; Pig ; River trout ; Chicken	Unknown

Exposure Sources

Other Exposures

Source Type	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245331

PDB ID

Not Available

ChEBI ID

57711

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Farnesylfarnesylgeranyl-PP (MMDBc0031701)

MOL for #<Metabolite:0x00007f9ad05a3198>

3D MOL for #<Metabolite:0x00007f9ad05a3198>

3D SDF for #<Metabolite:0x00007f9ad05a3198>

3D-SDF for #<Metabolite:0x00007f9ad05a3198>

PDB for #<Metabolite:0x00007f9ad05a3198>

3D PDB for #<Metabolite:0x00007f9ad05a3198>

SMILES for #<Metabolite:0x00007f9ad05a3198>

INCHI for #<Metabolite:0x00007f9ad05a3198>

Structure for #<Metabolite:0x00007f9ad05a3198>

3D Structure for #<Metabolite:0x00007f9ad05a3198>