Mrv0541 02231222562D
50 49 0 0 1 0 999 V2000
24.9626 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2875 -5.9431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6124 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6378 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9373 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7607 -6.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3128 -5.5534 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.9231 -4.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7026 -6.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9880 -5.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6631 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3382 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0133 -5.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8753 -6.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9346 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6490 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3635 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0780 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7925 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5070 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2214 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9359 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6504 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3648 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0793 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7938 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5083 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2228 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2228 -4.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4712 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1857 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9001 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6146 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3291 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0436 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7580 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4726 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1870 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9015 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6160 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3304 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0449 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7594 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4739 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1884 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9028 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6173 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3318 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0462 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0462 -7.9602 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 2 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 5 1 0 0 0 0
28 29 2 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
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 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 6 1 0 0 0 0
49 50 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB14119
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
> <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/h10,12,37H,3-9,11,13-36,40H2,1-2H3,(H,43,44)/b12-10-/t37-/m1/s1
> <INCHI_KEY>
HLDSVLSCMIYWMM-CAPKZEEOSA-N
> <FORMULA>
C39H76NO8P
> <MOLECULAR_WEIGHT>
717.9964
> <EXACT_MASS>
717.530854925
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
88.36553195278493
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.45
> <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>
6.85e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(icosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB14119
> <GENERIC_NAME>
PE(14:1(9Z)/20:0)
$$$$