Mrv0541 10241215422D
52 51 0 0 1 0 999 V2000
33.3749 9.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.3749 8.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6605 8.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9460 8.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9460 9.3690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.1210 9.3690 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
32.7710 9.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9460 10.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6605 10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6605 11.4315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.9460 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2315 11.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.5171 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5171 12.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8026 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0881 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3737 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6592 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9447 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2302 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5158 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8013 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0868 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3724 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6579 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9434 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2289 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5145 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0855 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3711 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0855 12.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3749 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.8039 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5184 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5184 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.2328 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9473 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6618 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3762 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0907 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8052 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5197 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2341 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9486 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6631 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3775 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 8.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 7.3065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
34.8039 8.5440 0.0000 O 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
5 7 2 0 0 0 0
5 8 1 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 2 0 0 0 0
13 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 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 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
10 33 1 1 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 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
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
2 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
M CHG 2 6 -1 51 -1
M END
> <DATABASE_ID>
MMDBc0031416
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCC(O)CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H76NO11P/c1-4-5-6-7-8-14-18-21-24-27-34(41)29-38(43)51-35(31-49-52(46,47)50-32-36(40)39(44)45)30-48-37(42)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-33(2)3/h33-36,41H,4-32,40H2,1-3H3,(H,44,45)(H,46,47)/p-2/t34?,35-,36?/m1/s1
> <INCHI_KEY>
ASJXCOOCWAYWIO-OXKMBYBQSA-L
> <FORMULA>
C39H74NO11P
> <MOLECULAR_WEIGHT>
763.9787
> <EXACT_MASS>
763.499948727
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
89.15406438911971
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-[(3-hydroxytetradecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
6.90
> <JCHEM_LOGP>
8.549714795075323
> <ALOGPS_LOGS>
-6.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960153966326
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339989465083
> <JCHEM_PKA_STRONGEST_BASIC>
9.376603434387796
> <JCHEM_POLAR_SURFACE_AREA>
197.57
> <JCHEM_REFRACTIVITY>
212.61330000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-[(3-hydroxytetradecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$