Lyso-PS(14:0/0:0)
Mrv1652306151620092D
31 30 0 0 0 0 999 V2000
26.4285 -5.1785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.7140 -4.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9996 -5.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2851 -4.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5706 -5.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8562 -5.1529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.7140 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9996 -6.0035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.8562 -4.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8562 -5.9779 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.0312 -5.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3167 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6022 -5.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8878 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1733 -5.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6022 -5.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4588 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4588 -3.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7447 -5.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0306 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3164 -5.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6023 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8882 -5.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1741 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4600 -5.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7458 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0317 -5.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3176 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6035 -5.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8894 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1752 -5.1535 0.0000 C 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
2 7 2 0 0 0 0
3 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
13 16 1 0 0 0 0
17 18 2 0 0 0 0
17 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
M CHG 3 1 -1 8 1 10 -1
M END
> <DATABASE_ID>
MMDBc0045166
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC([NH3+])C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-14-17(22)15-29-31(26,27)30-16-18(21)20(24)25/h17-18,22H,2-16,21H2,1H3,(H,24,25)(H,26,27)/p-1
> <INCHI_KEY>
ZJMQYSXCPARLHG-UHFFFAOYSA-M
> <FORMULA>
C20H39NO9P
> <MOLECULAR_WEIGHT>
468.504
> <EXACT_MASS>
468.236792418
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
50.94120052950732
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-azaniumyl-3-{[2-hydroxy-3-(tetradecanoyloxy)propyl phosphono]oxy}propanoate
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
1.7232991990915458
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.213428710915934
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080063842116918
> <JCHEM_PKA_STRONGEST_BASIC>
9.376581814113422
> <JCHEM_POLAR_SURFACE_AREA>
172.89
> <JCHEM_REFRACTIVITY>
135.0486
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.83e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-{[2-hydroxy-3-(tetradecanoyloxy)propyl phosphono]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$