m182
Mrv1572003191616432D
78 77 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
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
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
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
10.2915 -10.6698 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
13 28 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 43 1 0 0 0 0
23 60 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 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
43 44 2 0 0 0 0
43 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
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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 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
72 73 1 0 0 0 0
73 74 1 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
M END
> <DATABASE_ID>
YMDB11605
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(CO)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H112O16P2/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-57(62)73-54(49-67-55(60)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)51-71-75(65,66)69-48-52(59)47-68-74(63,64)70-50-53(46-58)72-56(61)44-41-38-35-32-28-21-18-15-12-9-6-3/h52-54,58-59H,4-51H2,1-3H3,(H,63,64)(H,65,66)/t52-,53+,54+/m0/s1
> <INCHI_KEY>
FDELTZSAUHJGRG-OXYMOTDNSA-N
> <FORMULA>
C57H112O16P2
> <MOLECULAR_WEIGHT>
1115.455
> <EXACT_MASS>
1114.742561522
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
131.9635992818684
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-hydroxy-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.16
> <JCHEM_LOGP>
16.792063159
> <ALOGPS_LOGS>
-6.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.1918066351379855
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897398907203089
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758125665924
> <JCHEM_POLAR_SURFACE_AREA>
230.87999999999997
> <JCHEM_REFRACTIVITY>
296.51030000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
62
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.36e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-3-hydroxy-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB11605
> <GENERIC_NAME>
1-MLCL(0:0/14:0/16:0/18:0)
$$$$