PI(10:0/15:1(9Z))
Mrv1652306231617082D
49 49 0 0 1 0 999 V2000
-2.6340 0.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3442 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 -0.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7241 0.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 0.6438 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -0.1685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8093 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1162 -0.1685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7899 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 0.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 1.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 1.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4745 0.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4787 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1928 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9070 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3353 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0494 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7635 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4776 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1918 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -1.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2167 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3591 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0733 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7874 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5016 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3266 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0407 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7548 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4689 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1831 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8972 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 4 1 1 0 0 0
2 3 1 0 0 0 0
3 23 1 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
7 9 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 8 1 1 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 15 1 0 0 0 0
16 21 1 1 0 0 0
17 22 1 0 0 0 0
23 24 2 0 0 0 0
23 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 1 0 0 0 0
32 33 1 0 0 0 0
34 5 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 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 2 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
M END
> <DATABASE_ID>
MMDBc0047038
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C34H63O13P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28(36)46-26(24-44-27(35)22-20-18-16-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h11-12,26,29-34,37-41H,3-10,13-25H2,1-2H3,(H,42,43)/b12-11-/t26-,29?,30-,31?,32?,33?,34-/m1/s1
> <INCHI_KEY>
LYAJBMZAOBHZGP-SDUHUFBSSA-N
> <FORMULA>
C34H63O13P
> <MOLECULAR_WEIGHT>
710.839
> <EXACT_MASS>
710.400629087
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
79.87556574625769
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-[(9Z)-pentadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
4.71
> <JCHEM_LOGP>
5.520153578333332
> <ALOGPS_LOGS>
-4.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.360530531715522
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565
> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996
> <JCHEM_REFRACTIVITY>
179.4774
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-[(9Z)-pentadec-9-enoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$