Mrv0541 02231222572D
49 48 0 0 1 0 999 V2000
18.6670 -6.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9919 -7.3574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3168 -6.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3421 -7.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6416 -7.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4651 -8.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0172 -6.9677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.6275 -6.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4070 -7.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6924 -6.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3674 -6.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0426 -6.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7177 -6.9677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5797 -8.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9353 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6499 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3646 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0789 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7935 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5079 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2225 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9368 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6401 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3544 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0690 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7834 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4980 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2123 -7.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9270 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9270 -6.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 -8.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3190 -8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0335 -8.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7479 -8.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4624 -8.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1769 -8.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8914 -8.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6059 -8.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3203 -8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0348 -8.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7493 -8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4638 -8.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1783 -8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8928 -8.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6072 -8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3217 -8.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0362 -8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7506 -8.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7506 -9.3745 0.0000 O 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
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
2 14 1 1 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 2 0 0 0 0
29 5 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 2 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 2 0 0 0 0
6 48 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045880
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/b15-13-/t36-/m1/s1
> <INCHI_KEY>
LKUKJIYAXQFZTD-MRDDHZETSA-N
> <FORMULA>
C38H74NO8P
> <MOLECULAR_WEIGHT>
703.9698
> <EXACT_MASS>
703.515204861
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
86.0162258171111
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.23
> <JCHEM_LOGP>
10.533562367470084
> <ALOGPS_LOGS>
-6.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992
> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278
> <JCHEM_POLAR_SURFACE_AREA>
134.38
> <JCHEM_REFRACTIVITY>
196.72150000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.33e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(pentadecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$