Mrv0541 02231223062D
52 51 0 0 1 0 999 V2000
24.9626 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2875 -5.9431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6124 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6378 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9373 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7607 -6.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3128 -5.5534 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.9231 -4.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7026 -6.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9880 -5.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6631 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3382 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0133 -5.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8753 -6.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0767 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7912 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5056 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2201 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9346 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6491 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3636 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0780 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7925 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5070 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2214 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9359 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6504 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3649 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0794 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7938 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5083 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2228 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2228 -4.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9001 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6146 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3291 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0436 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7580 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4726 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1870 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9015 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6160 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3304 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0449 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7594 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4739 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1884 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9028 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6173 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3318 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0462 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0462 -7.9602 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
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 2 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 2 0 0 0 0
5 32 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 2 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 2 0 0 0 0
6 51 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045920
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,39H,3-12,14,16-17,19,21-38,42H2,1-2H3,(H,45,46)/b15-13-,20-18-/t39-/m1/s1
> <INCHI_KEY>
VHHMKXOBDPAFKC-HWQBUQMOSA-N
> <FORMULA>
C41H78NO8P
> <MOLECULAR_WEIGHT>
744.0337
> <EXACT_MASS>
743.546504989
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
90.93348496855182
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.79
> <JCHEM_LOGP>
11.50534670580342
> <ALOGPS_LOGS>
-7.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992
> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278
> <JCHEM_POLAR_SURFACE_AREA>
134.38
> <JCHEM_REFRACTIVITY>
211.64110000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.13e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$