Mrv0541 02251207012D
33 32 0 0 1 0 999 V2000
7.9074 8.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 8.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2839 7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 6.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6603 5.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4026 5.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4620 4.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2043 4.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8873 4.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6296 4.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0548 4.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7377 5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4800 4.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1630 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9053 4.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5882 5.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3305 4.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3899 4.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0134 5.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7558 5.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4387 5.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3793 6.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1810 5.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8639 5.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6062 5.2584 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.2462 4.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9662 6.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3485 4.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0315 5.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7738 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4567 5.4642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6964 5.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 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 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 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 0 0 0 0
26 28 2 0 0 0 0
26 29 1 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
22 33 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028225
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/t22-/m1/s1
> <INCHI_KEY>
NTBBASCGALPTDC-JOCHJYFZSA-N
> <FORMULA>
C23H42NO7P
> <MOLECULAR_WEIGHT>
475.5558
> <EXACT_MASS>
475.269889215
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
53.01051236241024
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
4.39
> <JCHEM_LOGP>
3.3332337864756663
> <ALOGPS_LOGS>
-5.07
> <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>
129.96429999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.08e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028225
> <GENERIC_NAME>
LysoPE(18:3(9Z,12Z,15Z)/0:0)
$$$$