Mrv0541 02231223042D
52 51 0 0 1 0 999 V2000
18.6572 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9821 -5.9431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3070 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3323 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6318 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4553 -6.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0074 -5.5534 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.6177 -4.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3972 -6.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6826 -5.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3576 -5.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0328 -5.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7079 -5.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5699 -6.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 -5.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6292 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3437 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0582 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7726 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4871 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2016 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9160 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6305 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3450 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0595 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7740 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4884 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2029 -5.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9174 -5.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9174 -4.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3092 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0237 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7381 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4526 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1671 -6.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8816 -7.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5961 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3105 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0250 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7395 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4540 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1685 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8830 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5974 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3119 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0264 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7408 -7.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7408 -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 1 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 2 0 0 0 0
42 41 1 0 0 0 0
43 42 1 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>
YMDB14150
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO8P/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/h14,16,39H,3-13,15,17-38,42H2,1-2H3,(H,45,46)/b16-14-/t39-/m1/s1
> <INCHI_KEY>
ZBKSDVGXOOCETO-QRMPNUHKSA-N
> <FORMULA>
C41H80NO8P
> <MOLECULAR_WEIGHT>
746.0496
> <EXACT_MASS>
745.562155053
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
91.70370355257322
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.83
> <JCHEM_LOGP>
11.867268362470085
> <ALOGPS_LOGS>
-7.13
> <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>
210.52450000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.53e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB14150
> <GENERIC_NAME>
PE(18:0/18:1(11Z))
$$$$