Mrv0541 02251205412D
35 34 0 0 1 0 999 V2000
6.3213 9.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0607 8.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1135 7.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8529 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9058 6.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6452 6.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6980 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4374 5.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1240 5.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8634 5.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2894 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9760 5.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7154 5.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4020 5.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1414 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8280 5.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5674 5.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2540 6.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9935 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0463 4.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6801 6.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4195 5.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1061 6.2646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0532 7.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8455 5.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5321 6.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2715 5.9902 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.9056 5.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6374 6.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0109 5.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6975 6.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4369 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1235 6.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3667 6.6305 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
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
24 35 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028229
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C25H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,24,27H,2-5,8,11-23,26H2,1H3,(H,29,30)/t24-/m1/s1
> <INCHI_KEY>
QJHRNPQXCMXOOH-XMMPIXPASA-N
> <FORMULA>
C25H48NO7P
> <MOLECULAR_WEIGHT>
505.6249
> <EXACT_MASS>
505.316839407
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
57.96556154388644
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-(icosa-11,14-dienoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
5.27
> <JCHEM_LOGP>
4.584292773142334
> <ALOGPS_LOGS>
-5.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.655705215902849
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262
> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863
> <JCHEM_POLAR_SURFACE_AREA>
128.31
> <JCHEM_REFRACTIVITY>
138.04969999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-(icosa-11,14-dienoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028229
> <GENERIC_NAME>
LysoPE(20:2(11Z,14Z)/0:0)
$$$$