Mrv0541 02241223032D
59 59 0 0 1 0 999 V2000
10.0026 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2920 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 7.0125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.8315 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1815 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.2920 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1486 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 10.7250 0.0000 C 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 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 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
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 1 0 0 0
36 38 1 0 0 0 0
29 38 1 0 0 0 0
38 39 1 0 0 0 0
22 40 1 1 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033311
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
> <INCHI_KEY>
YOBFISPJJWPPTK-JUCSSFOXSA-N
> <FORMULA>
C45H85O13P
> <MOLECULAR_WEIGHT>
865.1224
> <EXACT_MASS>
864.572779318
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
102.93143796923466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
7.71
> <JCHEM_LOGP>
10.410408893333333
> <ALOGPS_LOGS>
-6.24
> <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>
209.51
> <JCHEM_REFRACTIVITY>
230.08840000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.01e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$