Mrv0541 02241203512D
34 33 0 0 0 0 999 V2000
23.8058 -7.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8058 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5205 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0971 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3824 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6678 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9531 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9531 -7.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2380 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5233 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8087 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0940 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0940 -7.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3794 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6647 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9560 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2471 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2472 -7.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5325 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8179 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1033 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3886 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3886 -7.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6740 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9587 -8.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2441 -8.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5294 -8.1401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.1173 -8.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9422 -7.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8148 -7.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1060 -8.1401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.5182 -8.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6933 -7.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3914 -8.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033140
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+
> <INCHI_KEY>
JMVSBFJBMXQNJW-GIXZANJISA-N
> <FORMULA>
C25H44O7P2
> <MOLECULAR_WEIGHT>
518.5602
> <EXACT_MASS>
518.256226786
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
57.602275585429254
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
4.88
> <JCHEM_LOGP>
6.936161610666666
> <ALOGPS_LOGS>
-5.63
> <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>
113.29000000000002
> <JCHEM_REFRACTIVITY>
144.33570000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
geranylfarnesyl diphosphate
> <JCHEM_VEBER_RULE>
0
$$$$