Mrv0541 02231223022D
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
11.5058 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2202 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9347 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6492 -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
15.0781 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7926 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5070 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2215 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9360 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6504 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3649 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0794 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7938 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5083 -5.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2228 -5.5306 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
9.4712 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1857 -6.7227 0.0000 C 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 -6.7227 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 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6160 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3304 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0449 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7594 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4739 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1884 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9028 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6173 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3318 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0462 -7.1352 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
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
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 6 1 0 0 0 0
51 52 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB14144
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,39H,3-13,15,19-38,42H2,1-2H3,(H,45,46)/b16-14-,18-17-/t39-/m1/s1
> <INCHI_KEY>
RPYIJSOTHVJLOR-HNNDRFCVSA-N
> <FORMULA>
C41H78NO8P
> <MOLECULAR_WEIGHT>
744.0337
> <EXACT_MASS>
743.546504989
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
90.79976490466545
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-icos-11-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-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB14144
> <GENERIC_NAME>
PE(16:1(9Z)/20:1(11Z))
$$$$