Mrv1652305221920522D
37 37 0 0 1 0 999 V2000
-0.0000 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7322 4.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5572 5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 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 4 0 0 0
10 6 1 0 0 0 0
12 11 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 7 2 0 0 0 0
15 3 1 0 0 0 0
15 8 1 0 0 0 0
15 9 2 0 0 0 0
16 4 1 0 0 0 0
16 10 1 0 0 0 0
16 11 1 0 0 0 0
17 13 1 1 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 13 1 0 0 0 0
18 23 1 6 0 0 0
19 24 1 6 0 0 0
20 25 1 6 0 0 0
28 12 1 0 0 0 0
29 17 1 0 0 0 0
29 21 1 0 0 0 0
21 30 1 1 0 0 0
31 26 1 0 0 0 0
31 27 2 0 0 0 0
31 28 1 0 0 0 0
31 30 1 0 0 0 0
32 16 1 0 0 0 0
17 33 1 6 0 0 0
18 34 1 1 0 0 0
19 35 1 6 0 0 0
20 36 1 1 0 0 0
21 37 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0032950
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)(CCOP(O)(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)CCC=C(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C21H39O9P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-31(26,27)30-21-20(25)19(24)18(23)17(13-22)29-21/h7,9,16-25H,5-6,8,10-13H2,1-4H3,(H,26,27)/t16?,17-,18-,19+,20-,21+/m1/s1
> <INCHI_KEY>
RHJMCOLWMXJOGE-OKNYXOPQSA-N
> <FORMULA>
C21H39O9P
> <MOLECULAR_WEIGHT>
466.5027
> <EXACT_MASS>
466.233169358
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
49.82644200161204
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[(3,7,11-trimethyldodeca-6,10-dien-1-yl)oxy]phosphinic acid
> <ALOGPS_LOGP>
1.78
> <JCHEM_LOGP>
2.252202134333333
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.209100668724167
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6167555251888581
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981099581934995
> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003
> <JCHEM_REFRACTIVITY>
117.306
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy((3,7,11-trimethyldodeca-6,10-dien-1-yl)oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$