Mrv0541 02231223092D
52 51 0 0 1 0 999 V2000
24.4617 -3.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7866 -4.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1115 -3.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1369 -4.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4364 -4.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2598 -5.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8119 -3.8837 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.4222 -3.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2017 -4.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4871 -3.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1622 -3.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8373 -3.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5124 -3.8837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3744 -5.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5758 -3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2903 -4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0047 -3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7192 -4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4337 -3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1482 -4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8627 -3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5771 -4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2916 -3.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0061 -3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7205 -4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4350 -3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1495 -4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8640 -3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5785 -4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2929 -3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0074 -4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7219 -3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7219 -3.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3992 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1137 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8282 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5427 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2571 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9717 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6861 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4006 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1151 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8295 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5440 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2585 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9730 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6875 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4019 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1164 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8309 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5453 -5.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5453 -6.2905 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
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 2 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 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
5 32 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 1 0 0 0 0
39 38 1 0 0 0 0
40 39 2 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 2 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 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 2 0 0 0 0
6 51 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054112
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1
> <INCHI_KEY>
GKAFCSRKMWFPSJ-RJXNKANHSA-N
> <FORMULA>
C41H76NO8P
> <MOLECULAR_WEIGHT>
742.0178
> <EXACT_MASS>
741.530854925
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
88.5010058530768
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.73
> <JCHEM_LOGP>
11.143425049136754
> <ALOGPS_LOGS>
-7.04
> <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>
212.75770000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.83e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$