Mrv0541 02241201422D
31 30 0 0 1 0 999 V2000
24.3457 -16.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6706 -16.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.9953 -16.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0209 -16.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3202 -16.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1437 -17.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6960 -16.5546 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.3062 -15.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0858 -17.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3712 -16.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0463 -16.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7215 -16.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3967 -16.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2583 -17.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8878 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6024 -16.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3168 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0314 -16.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7459 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4604 -16.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1749 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8895 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6039 -16.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3185 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0330 -16.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7476 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4620 -16.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1766 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8912 -16.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6056 -16.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6056 -15.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
2 14 1 1 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 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 5 1 0 0 0 0
30 31 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033284
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1
> <INCHI_KEY>
DSOWUEHXZJUNID-WHXUGTBJSA-N
> <FORMULA>
C21H42NO7P
> <MOLECULAR_WEIGHT>
451.5344
> <EXACT_MASS>
451.269889215
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
50.64508041946573
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
3.1679397698089984
> <ALOGPS_LOGS>
-5.20
> <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>
118.52909999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$