Mrv1652306222023512D
26 25 0 0 0 0 999 V2000
-5.3625 -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
-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
-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
-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 0 0 0 0 0 0 0 0 0 0 0
1.9520 3.9849 0.0000 O 0 0 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 0 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
-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
7 5 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 6 1 0 0 0 0
12 11 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 7 2 0 0 0 0
14 3 1 0 0 0 0
14 8 1 0 0 0 0
14 9 2 0 0 0 0
15 4 1 0 0 0 0
15 10 1 0 0 0 0
15 11 2 0 0 0 0
21 12 1 0 0 0 0
23 16 1 0 0 0 0
23 17 1 0 0 0 0
23 18 2 0 0 0 0
23 22 1 0 0 0 0
24 19 1 0 0 0 0
24 20 2 0 0 0 0
24 21 1 0 0 0 0
24 22 1 0 0 0 0
25 9 1 0 0 0 0
26 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022339
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(CC\C(C)=C(/[H])COP(O)(=O)OP(O)(O)=O)=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>
farnesyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022339
> <GENERIC_NAME>
Farnesyl pyrophosphate
$$$$