Mrv0541 10241215472D
55 54 0 0 0 0 999 V2000
35.8499 7.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8499 8.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 8.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4210 8.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4210 9.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4210 10.7980 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
33.5960 10.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.2460 10.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4210 11.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4210 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7065 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9921 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9921 14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2776 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5631 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8487 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4197 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9908 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2763 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5618 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8474 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1329 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4184 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7039 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9895 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5605 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8461 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5605 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8499 13.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.5644 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5644 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.2789 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9934 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7078 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4223 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1368 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8512 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5657 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2802 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9947 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.7091 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4236 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1381 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8525 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5670 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2815 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9960 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.7104 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9960 12.0355 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 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 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
12 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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
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
53 55 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031520
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C44H87O10P/c1-39(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-43(47)51-37-42(38-53-55(49,50)52-36-41(46)35-45)54-44(48)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-40(3)4/h39-42,45-46H,5-38H2,1-4H3,(H,49,50)
> <INCHI_KEY>
SCHGSUATWXZIMH-UHFFFAOYSA-N
> <FORMULA>
C44H87O10P
> <MOLECULAR_WEIGHT>
807.1293
> <EXACT_MASS>
806.603685516
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
100.65476462559602
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2,3-bis[(17-methyloctadecanoyl)oxy]propoxy}(2,3-dihydroxypropoxy)phosphinic acid
> <ALOGPS_LOGP>
8.50
> <JCHEM_LOGP>
13.289364372000001
> <ALOGPS_LOGS>
-7.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.641245576372423
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633
> <JCHEM_POLAR_SURFACE_AREA>
148.82
> <JCHEM_REFRACTIVITY>
222.81010000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.28e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(17-methyloctadecanoyl)oxy]propoxy(2,3-dihydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$