Mrv0541 02241223032D
53 53 0 0 1 0 999 V2000
14.1874 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3101 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1266 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2494 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5556 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3721 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6783 -5.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4949 -5.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8011 -6.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6176 -6.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9238 -7.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7403 -7.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0465 -8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3734 -7.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1693 -9.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9858 -9.1339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.4961 -8.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1899 -7.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7003 -7.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5168 -7.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3941 -6.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9044 -5.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5982 -4.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1086 -4.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8023 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3127 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5168 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2106 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3941 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8837 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0672 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5569 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1086 -10.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4148 -10.7839 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.1808 -10.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6487 -11.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2106 -12.1982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.5168 -12.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3334 -13.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3127 -14.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1899 -13.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6796 -14.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8837 -12.7286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0672 -12.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3941 -12.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0879 -11.3143 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
3 4 1 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
8 9 1 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
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
16 18 1 0 0 0 0
19 18 1 6 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 2 0 0 0 0
22 24 1 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 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
19 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
43 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033300
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C39H73O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h10,12,31,34-39,42-46H,3-9,11,13-30H2,1-2H3,(H,47,48)/b12-10-/t31-,34?,35-,36?,37?,38?,39-/m1/s1
> <INCHI_KEY>
HVOKWNMEMDFKLP-KOAPPGGMSA-N
> <FORMULA>
C39H73O13P
> <MOLECULAR_WEIGHT>
780.9629
> <EXACT_MASS>
780.478878934
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
88.62409492227889
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
6.33
> <JCHEM_LOGP>
7.742996903333335
> <ALOGPS_LOGS>
-5.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.360530531715522
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.83325524620329
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565
> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996
> <JCHEM_REFRACTIVITY>
202.4824
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$