Mrv1533006041521272D
50 49 0 0 1 0 999 V2000
19.4066 -7.2411 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4066 -8.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5816 -7.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4027 -6.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2277 -7.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4104 -8.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6977 -9.3017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9851 -8.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6977 -10.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2724 -9.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9812 -10.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5558 -8.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2646 -10.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8431 -9.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2607 -11.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1265 -8.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8431 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5442 -12.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4138 -9.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5403 -13.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8354 -11.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7012 -8.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8237 -13.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9884 -9.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8199 -14.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2757 -8.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9884 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1033 -14.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2718 -8.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1033 -15.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3906 -14.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8761 -7.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8547 -15.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6547 -7.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5326 -15.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0653 -6.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1311 -8.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2452 -16.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8903 -6.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9580 -15.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2491 -16.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3047 -6.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6746 -16.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1259 -6.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3872 -15.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5403 -5.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5403 -6.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1038 -16.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8165 -15.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1038 -16.8354 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 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
42 44 2 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
44 47 1 0 0 0 0
45 48 2 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054191
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1
> <INCHI_KEY>
WHMXLRRVANEOOG-MVFIEKMPSA-N
> <FORMULA>
C43H73O6P
> <MOLECULAR_WEIGHT>
717.025
> <EXACT_MASS>
716.514477069
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
88.60105375228166
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-bis({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})propoxy]phosphonic acid
> <ALOGPS_LOGP>
8.16
> <JCHEM_LOGP>
12.00445078266667
> <ALOGPS_LOGS>
-6.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.2714442430983235
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2456425155669688
> <JCHEM_PKA_STRONGEST_BASIC>
-3.885229206305397
> <JCHEM_POLAR_SURFACE_AREA>
85.22
> <JCHEM_REFRACTIVITY>
221.94340000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.88e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-digeranylgeranyl sn-G-1-P
> <JCHEM_VEBER_RULE>
0
$$$$