CL(16:1(9Z)/19:0cycw7/17:0cycw7/17:0cycw7)
Mrv1652308091923552D
100102 0 0 1 0 999 V2000
28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5238 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8097 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0956 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3815 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6674 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9532 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2391 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3229 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8947 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1806 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4665 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7524 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0383 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3242 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5761 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7197 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0056 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
9 8 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 1 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
12 28 1 0 0 0 0
13 45 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 5 1 0 0 0 0
15 11 1 0 0 0 0
19 18 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 1 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
22 65 1 0 0 0 0
23 83 1 0 0 0 0
25 4 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 21 1 0 0 0 0
28 29 2 0 0 0 0
28 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 2 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
45 46 2 0 0 0 0
45 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
52 53 1 0 0 0 0
53 54 1 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
56 58 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
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
65 66 2 0 0 0 0
65 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
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 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
80 81 1 0 0 0 0
81 82 1 0 0 0 0
83 84 2 0 0 0 0
83 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
92 93 1 0 0 0 0
92 94 1 0 0 0 0
93 94 1 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
M END
> <DATABASE_ID>
MMDBc0030824
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C78H144O17P2/c1-5-9-13-17-18-19-20-21-22-23-26-33-43-53-75(80)88-62-73(94-77(82)55-45-34-27-24-25-30-40-50-69-57-66(69)47-37-14-10-6-2)64-92-96(84,85)90-60-72(79)61-91-97(86,87)93-65-74(95-78(83)56-46-36-29-32-42-52-71-59-68(71)49-39-16-12-8-4)63-89-76(81)54-44-35-28-31-41-51-70-58-67(70)48-38-15-11-7-3/h19-20,66-74,79H,5-18,21-65H2,1-4H3,(H,84,85)(H,86,87)/b20-19-/t66?,67?,68?,69?,70?,71?,72-,73+,74+/m0/s1
> <INCHI_KEY>
APARLNUTWZGRHL-VZRUBYQGSA-N
> <FORMULA>
C78H144O17P2
> <MOLECULAR_WEIGHT>
1415.941
> <EXACT_MASS>
1414.987877173
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
241
> <JCHEM_AVERAGE_POLARIZABILITY>
168.9469692935454
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis({[8-(2-hexylcyclopropyl)octanoyl]oxy})propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.86
> <JCHEM_LOGP>
23.237563609666665
> <ALOGPS_LOGS>
-7.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <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>
388.5023
> <JCHEM_ROTATABLE_BOND_COUNT>
76
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.26e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis({[8-(2-hexylcyclopropyl)octanoyl]oxy})propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$