MLCL(0:0/12:0/14:0/28:1(9Z))
Mrv1652312121922122D
83 82 0 0 0 0 999 V2000
28.9804 -8.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3986 -7.9047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.9260 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4530 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3442 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6600 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6989 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7376 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6212 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7764 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8928 -6.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4797 -6.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8475 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9761 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8475 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9412 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9800 -9.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0188 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9024 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0576 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1460 -10.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7329 -10.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1287 -9.3529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.1287 -8.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7092 -10.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5641 -7.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1784 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1784 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4643 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7502 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0360 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3219 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6078 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8937 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1796 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4654 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7513 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0372 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3231 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3431 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3431 -8.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6290 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9149 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2007 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4866 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7725 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0584 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3443 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6301 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9160 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2019 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4878 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7736 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0595 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4316 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4316 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7175 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0034 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2892 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5751 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8610 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1469 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4328 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7186 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8936 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1795 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4654 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7513 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0371 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3230 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6089 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8948 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1807 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4665 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7524 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0383 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3242 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1818 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 8 1 0 0 0 0
7 11 1 6 0 0 0
7 12 1 1 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 5 1 0 0 0 0
13 9 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 16 1 0 0 0 0
20 18 1 0 0 0 0
17 21 1 6 0 0 0
17 22 1 1 0 0 0
23 4 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 19 1 0 0 0 0
2 26 1 6 0 0 0
11 27 1 0 0 0 0
20 40 1 0 0 0 0
21 55 1 0 0 0 0
27 28 2 0 0 0 0
27 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 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
40 41 2 0 0 0 0
40 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
49 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
53 54 1 0 0 0 0
55 56 2 0 0 0 0
55 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 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 2 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
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 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
M END
> <DATABASE_ID>
MMDBc0056750
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](CO)(COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C63H122O16P2/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-39-42-45-48-51-63(68)79-60(55-73-61(66)49-46-43-40-38-35-20-17-14-11-8-5-2)57-77-81(71,72)75-54-58(65)53-74-80(69,70)76-56-59(52-64)78-62(67)50-47-44-41-37-18-15-12-9-6-3/h32-33,58-60,64-65H,4-31,34-57H2,1-3H3,(H,69,70)(H,71,72)/b33-32-/t58-,59-,60-/m1/s1
> <INCHI_KEY>
DDRLFTTWJNGEJW-NCPHPVNGSA-N
> <FORMULA>
C63H122O16P2
> <MOLECULAR_WEIGHT>
1197.601
> <EXACT_MASS>
1196.820811844
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
203
> <JCHEM_AVERAGE_POLARIZABILITY>
143.14906300259042
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-2-(dodecanoyloxy)-3-hydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(9Z)-octacos-9-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.74
> <JCHEM_LOGP>
19.097553492333333
> <ALOGPS_LOGS>
-7.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.1918066351379855
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897398907203089
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758125665924
> <JCHEM_POLAR_SURFACE_AREA>
230.88
> <JCHEM_REFRACTIVITY>
325.23290000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2-(dodecanoyloxy)-3-hydroxypropoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(9Z)-octacos-9-enoyloxy]-3-(tetradecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$