Mrv1572009081522272D
78 77 0 0 1 0 999 V2000
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8.8633 -20.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4974 -19.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6741 -19.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3081 -18.6643 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.5687 -19.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0475 -18.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9422 -17.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1189 -17.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 -17.1326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9297 -17.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5638 -16.3404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 -16.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 -16.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 -15.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5512 -15.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -14.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 -14.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9961 -13.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 -13.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 -13.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -13.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 -12.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -12.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 -11.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 -11.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 -10.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 -10.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7733 -9.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 -9.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2307 -10.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2104 -16.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8445 -15.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -15.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3019 -15.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 -14.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 -14.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3934 -13.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0274 -12.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 -12.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1189 -11.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5763 -10.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2104 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6678 -9.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6866 -20.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0525 -20.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8758 -21.0410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.8230 -21.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9286 -20.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6991 -21.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0650 -21.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8883 -21.8860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2542 -22.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0776 -22.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4435 -23.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9861 -24.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2668 -23.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6327 -24.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4560 -24.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8219 -25.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6452 -25.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0111 -25.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8344 -25.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2004 -26.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0237 -26.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3457 -21.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9798 -20.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1565 -20.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4372 -19.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0713 -19.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5287 -18.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1628 -17.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6202 -16.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2542 -16.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7116 -15.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3457 -14.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8031 -14.0694 0.0000 C 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
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
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
10 33 1 1 0 0 0
33 34 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
37 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
2 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
48 50 2 0 0 0 0
48 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
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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 1 0 0 0 0
65 66 1 0 0 0 0
53 67 1 6 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 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
M END
> <DATABASE_ID>
MMDBc0032819
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCC)OC(=O)CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C58H112O18P2/c1-6-9-12-15-24-30-35-40-55(61)69-46-53(75-57(63)42-37-32-25-16-13-10-7-2)48-73-77(65,66)71-44-52(60)45-72-78(67,68)74-49-54(76-58(64)43-51(59)39-34-28-14-11-8-3)47-70-56(62)41-36-31-27-23-21-19-17-18-20-22-26-29-33-38-50(4)5/h50-54,59-60H,6-49H2,1-5H3,(H,65,66)(H,67,68)/t51?,52?,53-,54-/m1/s1
> <INCHI_KEY>
ZOHIWVYIOGIZPI-HFUSJPSOSA-N
> <FORMULA>
C58H112O18P2
> <MOLECULAR_WEIGHT>
1159.464
> <EXACT_MASS>
1158.732390762
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
190
> <JCHEM_AVERAGE_POLARIZABILITY>
133.32228805133164
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-({[(2R)-2,3-bis(decanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
7.16
> <JCHEM_LOGP>
15.656226450666667
> <ALOGPS_LOGS>
-6.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804357997735
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376140713142
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057600315
> <JCHEM_POLAR_SURFACE_AREA>
257.17999999999995
> <JCHEM_REFRACTIVITY>
302.5498
> <JCHEM_ROTATABLE_BOND_COUNT>
62
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.80e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2,3-bis(decanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$