Lyso-PS(0:0/16:1(11Z))
Mrv1652307071619222D
33 32 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
19.8878 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8878 -7.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1737 -5.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4595 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7454 -5.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0313 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3172 -5.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6031 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8889 -5.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1748 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4607 -5.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7466 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9216 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2075 -5.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4934 -6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7793 -5.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0651 -6.3905 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
16 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 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
M CHG 3 1 -1 8 1 10 -1
M END
> <DATABASE_ID>
MMDBc0045178
> <DATABASE_NAME>
MIME
> <SMILES>
CCCC\C=C/CCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC([NH3+])C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)32-19(16-24)17-30-33(28,29)31-18-20(23)22(26)27/h5-6,19-20,24H,2-4,7-18,23H2,1H3,(H,26,27)(H,28,29)/p-1/b6-5-
> <INCHI_KEY>
NESFXWGVRGXRJU-WAYWQWQTSA-M
> <FORMULA>
C22H41NO9P
> <MOLECULAR_WEIGHT>
494.542
> <EXACT_MASS>
494.252442482
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
53.58712991607321
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-azaniumyl-3-({2-[(11Z)-hexadec-11-enoyloxy]-3-hydroxypropyl phosphono}oxy)propanoate
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
2.2105295098238034
> <ALOGPS_LOGS>
-5.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178398727506885
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680358403778873
> <JCHEM_PKA_STRONGEST_BASIC>
9.376601744338968
> <JCHEM_POLAR_SURFACE_AREA>
172.89
> <JCHEM_REFRACTIVITY>
145.3672
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.87e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-({2-[(11Z)-hexadec-11-enoyloxy]-3-hydroxypropyl phosphono}oxy)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$