Mrv0541 02251201152D
38 37 0 0 1 0 999 V2000
3.2783 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7073 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4217 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2796 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9941 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7086 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9954 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7099 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 -7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9967 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1401 -6.4302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.7276 -7.1447 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.5526 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8546 -6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5690 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 -6.4302 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
24.7124 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4105 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5855 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 -5.6052 0.0000 H 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 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 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
24 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
28 30 2 0 0 0 0
28 31 1 0 0 0 0
31 32 1 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
34 36 1 0 0 0 0
34 37 1 0 0 0 0
24 38 1 6 0 0 0
M CHG 2 29 -1 34 1
M END
> <DATABASE_ID>
NP0338761
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,27,30H,5-11,14-26H2,1-4H3/t27-/m1/s1
> <INCHI_KEY>
YYSFWGQAKJTHRE-HHHXNRCGSA-N
> <FORMULA>
C28H56NO7P
> <MOLECULAR_WEIGHT>
549.7205
> <EXACT_MASS>
549.379439663
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
66.00670668849551
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icos-11-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
2.99
> <JCHEM_LOGP>
2.6090954801949224
> <ALOGPS_LOGS>
-6.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.655609236411614
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772
> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002
> <JCHEM_REFRACTIVITY>
161.79429999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icos-11-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$