Mrv0541 02251204062D
37 36 0 0 1 0 999 V2000
7.1678 4.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5054 3.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0859 3.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 3.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 3.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 3.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 1.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 -0.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0322 1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9376 2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3571 2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4517 1.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0195 3.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7766 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4390 3.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3444 4.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1961 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8585 3.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6156 3.0218 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.2878 2.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9434 3.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3727 2.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0351 3.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7922 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4546 3.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0433 2.3201 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
6 5 1 4 0 0 0
6 7 2 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
12 11 1 4 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 4 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 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
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
26 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
30 32 2 0 0 0 0
30 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
26 37 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028240
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C27H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,12-13,15-16,18-19,26,29H,2-5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/t26-/m1/s1
> <INCHI_KEY>
GUWNUQBHHWXHBE-AREMUKBSSA-N
> <FORMULA>
C27H46NO7P
> <MOLECULAR_WEIGHT>
527.6304
> <EXACT_MASS>
527.301189343
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
58.7793405646603
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
5.03
> <JCHEM_LOGP>
4.3876651331423275
> <ALOGPS_LOGS>
-5.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.655704991354064
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557431483
> <JCHEM_PKA_STRONGEST_BASIC>
9.99983338378525
> <JCHEM_POLAR_SURFACE_AREA>
128.31
> <JCHEM_REFRACTIVITY>
150.60150000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-hydroxypropoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028240
> <GENERIC_NAME>
LysoPE(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
$$$$