PS(14:1(9Z)/20:0)
Mrv1652309151722522D
54 53 0 0 1 0 999 V2000
21.1276 -3.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2288 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5536 -4.5894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8784 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9038 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2032 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0267 -5.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5790 -4.1996 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1892 -3.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9688 -4.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2541 -3.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9292 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6043 -3.8098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1413 -5.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3005 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0978 -3.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3005 -2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1079 -4.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4888 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4888 -3.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7747 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0605 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3464 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6322 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9181 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2039 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4898 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7757 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9507 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2365 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5224 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8082 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 -6.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5981 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8839 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1698 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4556 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7415 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0273 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3132 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5991 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8850 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1708 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4567 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7425 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0284 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3142 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6001 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 1 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
6 19 1 0 0 0 0
8 5 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 1 1 6 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
19 20 2 0 0 0 0
19 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 2 0 0 0 0
29 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
34 7 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
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
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
52 53 1 0 0 0 0
53 54 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047253
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,36-37H,3-9,11,13-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-/t36-,37+/m1/s1
> <INCHI_KEY>
XYPIHUCDNHNKLP-BYPDXEAXSA-N
> <FORMULA>
C40H76NO10P
> <MOLECULAR_WEIGHT>
762.019
> <EXACT_MASS>
761.520684649
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
91.04475591738726
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-(icosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.65
> <JCHEM_LOGP>
10.02072243889927
> <ALOGPS_LOGS>
-6.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015655446
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
171.68
> <JCHEM_REFRACTIVITY>
207.1524
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.45e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-(icosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$