Farnesyl monophosphate
  Mrv2104 06072104282D          

 20 19  0  0  0  0            999 V2000
    0.3831    1.1684    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    1.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    1.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    0.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279   -2.1315    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
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000943

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9-,15-11-

> <INCHI_KEY>
ALEWCKXBHSDCCT-FBXUGWQNSA-N

> <FORMULA>
C15H27O4P

> <MOLECULAR_WEIGHT>
302.351

> <EXACT_MASS>
302.164696347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7551583262392372

> <JCHEM_AVERAGE_POLARIZABILITY>
32.624475044898034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.038531539666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.811862989729707

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.785397553289238

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
85.85759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesyl monophosphate

> <JCHEM_VEBER_RULE>
0

$$$$