Mrv0541 02241222552D
98 97 0 0 1 0 999 V2000
17.4427 26.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8307 27.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8792 25.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7037 25.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1402 25.2824 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.8403 25.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4402 24.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5768 24.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4013 24.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8378 23.9103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4498 23.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6253 23.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2372 22.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6738 21.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4127 22.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0247 21.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2002 21.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8122 20.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9876 20.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5996 20.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7751 20.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3871 19.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5626 19.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1746 18.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3500 18.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9620 17.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7495 17.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9250 17.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6623 23.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0988 23.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7108 22.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9234 23.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3599 22.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1844 22.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6209 21.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4454 21.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8819 21.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7065 21.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1430 20.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9675 20.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4040 19.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2285 19.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6651 19.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4896 19.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9261 18.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7506 18.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1871 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0117 17.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6182 26.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1817 27.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3571 27.2986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.3291 28.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3851 26.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5326 27.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0961 27.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2716 27.9426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8351 28.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0105 28.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5740 29.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9620 30.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7495 29.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3130 29.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4885 29.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0519 30.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2274 30.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7909 31.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9664 31.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 32.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7053 31.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 31.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7538 30.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3658 29.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 29.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 28.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8508 27.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4628 26.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8993 26.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8836 27.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0590 27.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6225 27.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6710 26.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8465 26.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4585 25.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6340 25.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2459 24.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4214 24.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 24.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2089 24.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7724 24.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 25.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9849 25.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3729 26.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1974 26.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5855 27.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4100 27.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7980 27.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3615 28.5587 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 6 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 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 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
1 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
52 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
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 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 2 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
76 77 1 0 0 0 0
77 78 1 0 0 0 0
57 79 1 6 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 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 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 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
96 97 1 0 0 0 0
97 98 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033226
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C79H150O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h33,35-36,38,73-75,80H,5-32,34,37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b36-33-,38-35-/t73-,74-,75-/m1/s1
> <INCHI_KEY>
STQABLWKUFYLBO-QEOVERPQSA-N
> <FORMULA>
C79H150O17P2
> <MOLECULAR_WEIGHT>
1433.9736
> <EXACT_MASS>
1433.034826398
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
174.33199170639654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][(2R)-3-({[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
9.05
> <JCHEM_LOGP>
25.656685738
> <ALOGPS_LOGS>
-7.31
> <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>
399.94089999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
82
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.07e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(2R)-3-{[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$