Mrv0541 02251203272D
33 32 0 0 1 0 999 V2000
10.2278 7.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4819 8.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8037 7.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0578 7.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3796 7.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4475 6.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7693 6.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8371 5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5831 4.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 4.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3969 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8210 3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4991 4.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2451 4.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9232 4.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6692 4.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3473 4.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2795 5.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0933 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7714 4.7567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7036 5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3818 6.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5174 4.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1955 4.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9415 4.5217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.5891 3.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2939 5.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6875 4.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3656 4.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1116 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7897 4.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0254 5.1090 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
21 20 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 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
21 33 1 1 0 0 0
M END
> <DATABASE_ID>
FDB028195
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/t22-/m1/s1
> <INCHI_KEY>
JGWWMNVPHKMUCV-JOCHJYFZSA-N
> <FORMULA>
C23H42NO7P
> <MOLECULAR_WEIGHT>
475.5558
> <EXACT_MASS>
475.269889215
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
52.596986904823325
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-(octadeca-9,12,15-trienoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
4.34
> <JCHEM_LOGP>
3.333233815327011
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.579269652388973
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866
> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319
> <JCHEM_POLAR_SURFACE_AREA>
128.31
> <JCHEM_REFRACTIVITY>
129.96429999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.27e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-(octadeca-9,12,15-trienoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028195
> <GENERIC_NAME>
LysoPE(0:0/18:3(9Z,12Z,15Z))
$$$$