Farnesyl pyrophosphate
  Mrv1572001071617252D          

 27 26  0  0  1  0            999 V2000
   10.9383   -0.1167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.1167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5258    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3508   -0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9548   -0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7816    1.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5241    1.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 22  1  0  0  0  0
  5 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB00961

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

> <INCHI_KEY>
VWFJDQUYCIWHTN-YFVJMOTDSA-N

> <FORMULA>
C15H28O7P2

> <MOLECULAR_WEIGHT>
382.33

> <EXACT_MASS>
382.131027238

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94192720134606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.6167330606666663

> <ALOGPS_LOGS>
-3.68

> <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>
96.73049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy([(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB00961

> <GENERIC_NAME>
Farnesyl pyrophosphate

> <SYNONYMS>
(2E,6E)-Farnesyl diphosphate; (2E,6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E,E)-Farnesyl diphosphate; (E,E)-Farnesyl pyrophosphate; 2-trans,6-trans-Farnesyl diphosphate; 2-trans,6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate

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