Mrv0541 08141218162D
66 65 0 0 0 0 999 V2000
11.8465 -10.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3531 1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9101 3.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4942 -9.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8832 1.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4402 3.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6720 -9.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0610 1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6180 3.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3196 -9.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5912 2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4974 -9.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7690 2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1450 -8.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2992 3.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3228 -8.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4770 2.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9704 -7.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 -7.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7958 -6.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 -6.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 -5.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 -5.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9532 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 -3.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2517 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 -4.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6040 -1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 -5.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 -4.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -4.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0707 -0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 -1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 -2.2876 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.1770 -2.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 -5.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 -3.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 -0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -2.6399 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.8530 -8.9467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0071 3.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 2.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4402 -6.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5944 1.5646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 0.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 2 0 0 0 0
23 20 2 0 0 0 0
24 21 2 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
44 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
45 43 1 0 0 0 0
46 37 1 0 0 0 0
47 38 1 0 0 0 0
48 39 1 0 0 0 0
49 44 1 0 0 0 0
50 46 2 0 0 0 0
51 47 2 0 0 0 0
52 48 2 0 0 0 0
55 40 1 0 0 0 0
55 46 1 0 0 0 0
56 42 1 0 0 0 0
56 47 1 0 0 0 0
57 41 1 0 0 0 0
58 43 1 0 0 0 0
59 45 1 0 0 0 0
59 48 1 0 0 0 0
60 53 1 0 0 0 0
60 54 2 0 0 0 0
60 57 1 0 0 0 0
60 58 1 0 0 0 0
61 19 1 0 0 0 0
62 20 1 0 0 0 0
63 21 1 0 0 0 0
64 22 1 0 0 0 0
65 23 1 0 0 0 0
66 24 1 0 0 0 0
M CHG 1 53 -1
M END
> <DATABASE_ID>
MMDBc0031644
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCC(=O)OCC(O)COP([O-])(=O)OCC(COC(=O)CCCCC\C([H])=C(/[H])CCCCCC)OC(=O)CCCCC\C([H])=C(/[H])CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H87O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,44-45,49H,4-18,25-43H2,1-3H3,(H,53,54)/p-1/b22-19+,23-20+,24-21+
> <INCHI_KEY>
GKHYJHGQULCCBX-IKVQWSBMSA-M
> <FORMULA>
C48H86O11P
> <MOLECULAR_WEIGHT>
870.1636
> <EXACT_MASS>
869.590775106
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
105.26985838072699
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoate
> <ALOGPS_LOGP>
8.79
> <JCHEM_LOGP>
14.104928461666665
> <ALOGPS_LOGS>
-7.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.655609257720396
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890769243070881
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033610242046
> <JCHEM_POLAR_SURFACE_AREA>
157.71999999999997
> <JCHEM_REFRACTIVITY>
243.5224000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.37e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoate
> <JCHEM_VEBER_RULE>
0
$$$$