Mrv0541 08141218172D
72 71 0 0 0 0 999 V2000
13.2060 -11.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5847 1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0957 4.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8401 -10.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1273 2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6383 3.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0167 -10.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3040 2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8150 4.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6508 -9.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8466 3.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3576 3.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8275 -9.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0233 3.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5343 3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4616 -8.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5659 3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0769 2.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6383 -8.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7426 3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2536 2.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2724 -8.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3767 2.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7962 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4491 -8.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5534 2.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0832 -7.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2599 -7.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3642 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8939 -6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9983 1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2348 0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 -6.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7047 -5.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 -5.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1308 0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 -4.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2414 -1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -4.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6073 -1.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 -4.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 -0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 -4.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -0.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -1.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 -2.2440 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.2084 -2.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -4.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7965 -0.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 -3.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 -1.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1499 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9478 -2.6100 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.1809 -9.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2852 4.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8877 3.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7298 -7.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8341 2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1621 1.3512 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
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
50 46 1 0 0 0 0
50 47 1 0 0 0 0
51 48 1 0 0 0 0
51 49 1 0 0 0 0
52 43 1 0 0 0 0
53 44 1 0 0 0 0
54 45 1 0 0 0 0
55 50 1 0 0 0 0
56 52 2 0 0 0 0
57 53 2 0 0 0 0
58 54 2 0 0 0 0
61 46 1 0 0 0 0
61 52 1 0 0 0 0
62 48 1 0 0 0 0
62 53 1 0 0 0 0
63 47 1 0 0 0 0
64 49 1 0 0 0 0
65 51 1 0 0 0 0
65 54 1 0 0 0 0
66 59 1 0 0 0 0
66 60 2 0 0 0 0
66 63 1 0 0 0 0
66 64 1 0 0 0 0
67 19 1 0 0 0 0
68 20 1 0 0 0 0
69 21 1 0 0 0 0
70 22 1 0 0 0 0
71 23 1 0 0 0 0
72 24 1 0 0 0 0
M CHG 1 59 -1
M END
> <DATABASE_ID>
MMDBc0031645
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C54H99O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(56)61-46-50(55)47-63-66(59,60)64-49-51(65-54(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-62-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,50-51,55H,4-18,25-49H2,1-3H3,(H,59,60)/p-1/b22-19+,23-20+,24-21+
> <INCHI_KEY>
ISOXHMBLKVGIAT-IKVQWSBMSA-M
> <FORMULA>
C54H98O11P
> <MOLECULAR_WEIGHT>
954.3231
> <EXACT_MASS>
953.68467549
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
117.93013636438627
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(9E)-hexadec-9-enoyloxy]-3-({3-[(9E)-hexadec-9-enoyloxy]-2-hydroxypropyl phosphonato}oxy)propan-2-yl (9E)-hexadec-9-enoate
> <ALOGPS_LOGP>
9.30
> <JCHEM_LOGP>
16.772340451666672
> <ALOGPS_LOGS>
-7.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.655609257720403
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890769243070881
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033610242
> <JCHEM_POLAR_SURFACE_AREA>
157.71999999999997
> <JCHEM_REFRACTIVITY>
271.12839999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.43e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(9E)-hexadec-9-enoyloxy]-3-({3-[(9E)-hexadec-9-enoyloxy]-2-hydroxypropyl phosphonato}oxy)propan-2-yl (9E)-hexadec-9-enoate
> <JCHEM_VEBER_RULE>
0
$$$$