Mrv0541 02241223022D
51 51 0 0 1 0 999 V2000
7.8955 5.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3196 5.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9978 5.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7437 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4219 6.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1678 5.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8460 6.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5919 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2701 6.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0160 5.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6942 6.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6264 7.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4401 6.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1183 6.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8642 6.1274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9321 5.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6780 4.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7458 4.1306 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.5680 4.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9236 4.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8137 3.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1355 2.8385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2033 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9493 1.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5252 1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5930 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7792 1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1011 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7114 2.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9654 3.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3895 3.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3217 4.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5424 6.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2884 6.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3562 5.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9665 6.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7125 6.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3906 6.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1366 6.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8147 6.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5607 6.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6285 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9503 5.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0182 4.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7641 4.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4423 4.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1882 4.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8664 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6123 4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2905 4.8353 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 2 0 0 0 0
12 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 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
23 32 1 0 0 0 0
32 33 1 0 0 0 0
16 34 1 1 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 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 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033291
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCC(=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/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H69O13P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h13-14,29,32-37,40-44H,3-12,15-28H2,1-2H3,(H,45,46)/b14-13-/t29-,32?,33-,34?,35?,36?,37-/m1/s1
> <INCHI_KEY>
YMFJLRFLJNTRQW-FMLVSDAWSA-N
> <FORMULA>
C37H69O13P
> <MOLECULAR_WEIGHT>
752.9097
> <EXACT_MASS>
752.447578806
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
85.86982074970598
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(dodecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.74
> <JCHEM_LOGP>
6.8538595733333345
> <ALOGPS_LOGS>
-5.23
> <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>
193.2804
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(dodecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$