Mrv1652303302020122D
59 58 0 0 1 0 999 V2000
21.5822 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9071 -3.5798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2320 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2573 -3.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5568 -3.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3803 -4.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9324 -3.1900 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.5427 -2.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3222 -3.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6076 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2826 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9578 -2.8002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.6329 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4949 -4.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.2707 -2.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5341 -2.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3457 -2.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4106 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1251 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8396 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5540 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2686 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9830 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6975 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4120 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1265 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8410 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5554 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2700 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9844 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6989 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4134 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1278 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8423 -3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8423 -2.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5196 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2341 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9485 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6630 -4.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3775 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0920 -4.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8065 -4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5209 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2355 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9499 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6644 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3789 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0934 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8079 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5224 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2368 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9513 -4.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6658 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6658 -5.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0108 -3.1281 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.7509 -3.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3754 -2.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6462 -3.8682 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
13 15 1 0 0 0 0
12 16 1 6 0 0 0
12 17 1 1 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 1 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 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
5 35 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 2 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 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 2 0 0 0 0
6 54 1 0 0 0 0
57 56 2 0 0 0 0
58 56 1 0 0 0 0
59 56 1 0 0 0 0
15 56 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0046221
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,39-40,43H,3-13,15,17-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b16-14-/t39-,40+/m0/s1
> <INCHI_KEY>
YATWIYWYMGEZHA-KBTQSRGQSA-N
> <FORMULA>
C42H82O13P2
> <MOLECULAR_WEIGHT>
857.0402
> <EXACT_MASS>
856.523065734
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
139
> <JCHEM_AVERAGE_POLARIZABILITY>
97.78138228988253
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
7.50
> <JCHEM_LOGP>
12.229838491333332
> <ALOGPS_LOGS>
-6.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0402061436989327
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124
> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644
> <JCHEM_POLAR_SURFACE_AREA>
195.35
> <JCHEM_REFRACTIVITY>
225.70240000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.36e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$