Mrv0541 02241223032D
55 55 0 0 1 0 999 V2000
15.6095 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7987 -2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6221 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9880 -3.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8113 -3.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1772 -4.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0005 -4.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3664 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1897 -5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5556 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3789 -6.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7449 -6.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5682 -6.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9341 -7.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7574 -7.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1233 -8.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9466 -8.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4040 -7.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3125 -9.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1358 -9.1926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.5932 -8.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2273 -7.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6847 -7.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5080 -7.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3188 -6.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7762 -5.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4103 -4.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8677 -4.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5017 -3.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9591 -2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5932 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0506 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6847 -0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8614 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4040 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5807 -1.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1233 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5017 -9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3251 -9.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6910 -10.7242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.4304 -10.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9516 -11.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.0569 -11.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5995 -12.1502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.9654 -12.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7887 -12.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5080 -13.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8739 -14.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6847 -13.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2273 -14.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3188 -12.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.4955 -12.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7762 -12.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4103 -11.3580 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 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
21 20 1 6 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 2 0 0 0 0
24 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 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
21 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
41 43 2 0 0 0 0
41 44 1 0 0 0 0
45 44 1 1 0 0 0
45 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 0 0 0 0
50 52 1 0 0 0 0
52 53 1 1 0 0 0
52 54 1 0 0 0 0
45 54 1 0 0 0 0
54 55 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033302
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=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/C41H77O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h10,12,33,36-41,44-48H,3-9,11,13-32H2,1-2H3,(H,49,50)/b12-10-/t33-,36?,37-,38?,39?,40?,41-/m1/s1
> <INCHI_KEY>
KWRXKACRWRTHKA-QPQXWNGVSA-N
> <FORMULA>
C41H77O13P
> <MOLECULAR_WEIGHT>
809.016
> <EXACT_MASS>
808.510179062
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
92.93221229618196
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
6.82
> <JCHEM_LOGP>
8.632134233333336
> <ALOGPS_LOGS>
-5.72
> <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>
211.68440000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$