Mrv0541 02241212132D          

 19 18  0  0  0  0            999 V2000
    1.1684    1.2275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    2.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.6442    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    1.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -0.6537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8233   -1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  1  0  0  0
 15 19  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB001458

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC[C@@](C)(OP(O)(=O)OP(O)(O)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1

> <INCHI_KEY>
UOJPTUWXHXNLDB-JTQLQIEISA-N

> <FORMULA>
C10H20O7P2

> <MOLECULAR_WEIGHT>
314.2091

> <EXACT_MASS>
314.068426018

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.939765647985503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.1021279423333334

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1588973842311825

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7474900693418816

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
71.95240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001458

> <GENERIC_NAME>
(3R)-Linalyl diphosphate

$$$$