Lyso-PS(20:4(5Z,8Z,11Z,14Z)/0:0)
Mrv1652307071619222D
37 36 0 0 1 0 999 V2000
26.4286 -5.1786 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.7141 -4.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9996 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2852 -4.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5707 -5.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8562 -5.1530 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.7141 -3.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9996 -6.0036 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.8562 -4.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8562 -5.9780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.0312 -5.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3168 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6023 -5.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8878 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1733 -5.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6023 -5.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4588 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4588 -3.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7447 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0306 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3165 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6024 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7774 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0633 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3491 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5241 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8100 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0959 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2709 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5568 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8427 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0177 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3036 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5894 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1612 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 -5.1536 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 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 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 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
M CHG 3 1 -1 8 1 10 -1
M END
> <DATABASE_ID>
MMDBc0045173
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(O)COP([O-])(=O)OCC([NH3+])C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-
> <INCHI_KEY>
XHWSRRGLFMDBOB-DOFZRALJSA-M
> <FORMULA>
C26H43NO9P
> <MOLECULAR_WEIGHT>
544.602
> <EXACT_MASS>
544.268092547
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
57.641409509048174
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-azaniumyl-3-({2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphono}oxy)propanoate
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
2.9430245624249856
> <ALOGPS_LOGS>
-5.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.2134287109158683
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080063842114235
> <JCHEM_PKA_STRONGEST_BASIC>
9.37658181411334
> <JCHEM_POLAR_SURFACE_AREA>
172.89
> <JCHEM_REFRACTIVITY>
167.121
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-({2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphono}oxy)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$