Mrv1652303302020092D
102101 0 0 1 0 999 V2000
19.4171 17.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4171 16.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1316 16.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1316 15.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8461 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8461 14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5605 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5605 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9895 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7039 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4184 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1329 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8474 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5618 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2763 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9908 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4197 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8487 12.8605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
31.5631 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2776 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9921 13.2730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
33.4046 12.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.5796 13.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.7065 13.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4210 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 13.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 14.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8499 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5644 13.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.2789 13.2730 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
36.8664 12.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.6914 13.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.9934 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.7078 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4223 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
40.1368 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8512 12.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.5657 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5657 14.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.2802 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9947 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.7091 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4236 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1381 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8525 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5670 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.2815 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9960 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.7104 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.4249 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.1394 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.1394 14.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.8538 14.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.8538 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.5683 15.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.5683 16.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4223 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.7078 11.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9934 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.7078 10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9934 10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9934 9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2789 9.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2789 8.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5644 7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5644 7.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8499 6.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8499 5.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 5.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1355 4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4210 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7065 4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9921 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2776 4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5631 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8487 4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8487 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 11.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4197 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1342 10.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4197 10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4197 9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 9.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7052 8.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9908 7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9908 7.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2763 6.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2763 5.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5618 5.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5618 4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8474 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1329 4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4184 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7039 4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9895 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5632 12.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
40.1368 12.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 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 2 0 0 0 0
18 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
25 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 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
34 36 2 0 0 0 0
34 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 2 0 0 0 0
42 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 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
53 52 1 4 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
39 61 1 1 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
73 72 1 4 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
22 81 1 6 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
93 92 1 4 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
22101 1 1 0 0 0
39102 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027840
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-32,75-77,82H,5-24,33-74H2,1-4H3,(H,87,88)(H,89,90)/t75?,76-,77-/m1/s1
> <INCHI_KEY>
HSSSADMXQPKIEB-GXYAQEMJSA-N
> <FORMULA>
C81H150O17P2
> <MOLECULAR_WEIGHT>
1457.995
> <EXACT_MASS>
1457.034826398
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
250
> <JCHEM_AVERAGE_POLARIZABILITY>
178.7220076568854
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy][3-({[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
9.08
> <JCHEM_LOGP>
25.821979754666664
> <ALOGPS_LOGS>
-7.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804358217231
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996
> <JCHEM_REFRACTIVITY>
411.37609999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
82
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.28e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadec-11-enoyloxy)propoxy(3-{[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027840
> <GENERIC_NAME>
CL(18:1(11Z)/18:1(11Z)/18:1(11Z)/18:1(11Z))
$$$$