PA(14:1(11Z)/18:0)
Mrv1652307071619242D
45 44 0 0 1 0 999 V2000
-0.1691 0.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -0.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 0.6480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4420 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1562 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8703 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2986 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0127 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7268 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4409 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2659 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9801 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6942 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6083 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3225 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4648 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1790 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8931 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6072 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3214 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0355 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7496 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4637 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 4 1 1 0 0 0
2 3 1 0 0 0 0
3 12 1 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 7 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 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 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 5 1 0 0 0 0
27 28 2 0 0 0 0
27 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
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
M END
> <DATABASE_ID>
MMDBc0045298
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h6,8,33H,3-5,7,9-32H2,1-2H3,(H2,38,39,40)/b8-6-/t33-/m1/s1
> <INCHI_KEY>
QLIXPQUUNZEMET-FAIVVRDESA-N
> <FORMULA>
C35H67O8P
> <MOLECULAR_WEIGHT>
646.887
> <EXACT_MASS>
646.457356115
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
79.3980829656297
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-(octadecanoyloxy)-3-[(11Z)-tetradec-11-enoyloxy]propoxy]phosphonic acid
> <ALOGPS_LOGP>
8.56
> <JCHEM_LOGP>
11.517606093999998
> <ALOGPS_LOGS>
-6.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149876
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148
> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999
> <JCHEM_REFRACTIVITY>
179.6884
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadecanoyloxy)-3-[(11Z)-tetradec-11-enoyloxy]propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$