Mrv0541 02231222532D
50 49 0 0 1 0 999 V2000
18.6769 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0018 -5.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3266 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3520 -5.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6515 -5.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4750 -6.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0271 -5.4650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.6373 -4.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4169 -6.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7022 -5.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3773 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0524 -5.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7276 -5.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6488 -5.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3633 -5.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0778 -5.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7922 -5.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5067 -5.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2212 -5.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9357 -5.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6502 -5.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3646 -5.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0791 -5.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7936 -5.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5080 -5.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2225 -5.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9370 -5.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9370 -4.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5895 -6.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3289 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7578 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4723 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1868 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9013 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6157 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3302 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0447 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7591 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4736 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1881 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9026 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6171 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3316 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0460 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7605 -7.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7605 -7.8718 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
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
5 27 1 0 0 0 0
2 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 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 6 1 0 0 0 0
49 50 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB14117
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,37H,3-15,18-36,40H2,1-2H3,(H,43,44)/b17-16-/t37-/m1/s1
> <INCHI_KEY>
BPFXNETZQIVTNB-OBYUZFALSA-N
> <FORMULA>
C39H76NO8P
> <MOLECULAR_WEIGHT>
717.9964
> <EXACT_MASS>
717.530854925
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
87.73555272127678
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.43
> <JCHEM_LOGP>
10.978131032470086
> <ALOGPS_LOGS>
-7.02
> <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>
201.32250000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.90e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB14117
> <GENERIC_NAME>
PE(14:0/20:1(11Z))
$$$$