PE(16:0/18:1(9Z))
Mrv1652303302020002D
50 49 0 0 1 0 999 V2000
19.3839 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7088 -5.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0337 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0590 -5.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3586 -5.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1819 -6.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7340 -5.5239 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3443 -4.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1238 -6.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4092 -5.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0843 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7594 -5.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4345 -5.5239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2965 -6.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6440 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6440 -4.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9299 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2157 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5016 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7875 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0734 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3593 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6452 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9311 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2170 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5028 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7887 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0746 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3605 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9322 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4675 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4675 -7.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7534 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0392 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3251 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6110 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8969 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1828 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4686 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7545 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9296 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2155 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5013 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7872 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0731 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3590 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6448 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2166 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
5 15 1 0 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
15 16 2 0 0 0 0
15 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 1 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 31 1 0 0 0 0
32 6 1 0 0 0 0
32 33 2 0 0 0 0
32 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 1 0 0 0 0
41 42 2 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
M END
> <DATABASE_ID>
M2MDB006230
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
> <INCHI_KEY>
FHQVHHIBKUMWTI-OTMQOFQLSA-N
> <FORMULA>
C39H76NO8P
> <MOLECULAR_WEIGHT>
718.01
> <EXACT_MASS>
717.530855409
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
88.32150709546347
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.44
> <JCHEM_LOGP>
10.978131032470086
> <ALOGPS_LOGS>
-7.02
> <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>
201.32250000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.92e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24113
> <GENERIC_NAME>
PE(16:0/18:1(9Z))
$$$$