Lyso-PS(16:0/0:0)
Mrv1652307071619212D
33 32 0 0 1 0 999 V2000
26.4292 -5.1787 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.7148 -4.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0003 -5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2858 -4.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5713 -5.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8568 -5.1531 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.7148 -3.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0003 -6.0037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.8568 -4.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8568 -5.9781 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.0317 -5.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3173 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6028 -5.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8883 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1738 -5.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6028 -5.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4593 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4593 -3.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7452 -5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0310 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3169 -5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6027 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8886 -5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1745 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4604 -5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7462 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0321 -5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3179 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6038 -5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8896 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1755 -5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4614 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7473 -5.1537 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
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
5 6 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
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 17 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
M CHG 3 1 -1 8 1 10 -1
M END
> <DATABASE_ID>
MMDBc0045167
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC([NH3+])C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/p-1
> <INCHI_KEY>
XIVOBOJQPNEUSC-UHFFFAOYSA-M
> <FORMULA>
C22H43NO9P
> <MOLECULAR_WEIGHT>
496.558
> <EXACT_MASS>
496.268092547
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
55.26388538585409
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-azaniumyl-3-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphono]oxy}propanoate
> <ALOGPS_LOGP>
3.22
> <JCHEM_LOGP>
2.612436529091546
> <ALOGPS_LOGS>
-5.40
> <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>
144.2506
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.25e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphono]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$