Mrv0541 02241222552D
96 95 0 0 1 0 999 V2000
21.4500 20.0052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.0375 20.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6875 20.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 20.7197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 21.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 19.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3375 20.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 21.4341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.9875 22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8125 22.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2250 22.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8125 23.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0500 22.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4625 23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2875 23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7000 24.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5250 24.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9375 25.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7625 25.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1750 25.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0000 25.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4125 26.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2375 26.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6500 27.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4750 27.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8875 27.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7125 27.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 20.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 20.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3375 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3375 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3375 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2125 19.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 18.5762 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.0855 18.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5145 18.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 17.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 17.1473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3250 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 16.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 17.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 16.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 15.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
1 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
5 7 2 0 0 0 0
5 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 2 0 0 0 0
13 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
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
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
10 30 1 1 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
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 2 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 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
1 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
50 52 2 0 0 0 0
50 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 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
55 77 1 6 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033225
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h28,32,34,36,71-73,78H,5-27,29-31,33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b32-28-,36-34-/t71-,72-,73-/m1/s1
> <INCHI_KEY>
QMQRBXJWVJVVDD-JEHDUTPKSA-N
> <FORMULA>
C77H146O17P2
> <MOLECULAR_WEIGHT>
1405.9205
> <EXACT_MASS>
1405.00352627
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
170.93665789540938
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy][(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.00
> <JCHEM_LOGP>
24.767548408000003
> <ALOGPS_LOGS>
-7.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804358217231
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999993
> <JCHEM_REFRACTIVITY>
390.7388999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
80
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.13e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy(2R)-2-hydroxy-3-{[hydroxy(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$