Mrv1652303132023232D
57 56 0 0 1 0 999 V2000
18.7341 -8.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0289 -8.6916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3237 -8.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4393 -8.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6186 -8.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0289 -9.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1444 -8.2845 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.5516 -8.9897 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.7373 -7.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8496 -7.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5548 -8.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2600 -7.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9652 -8.2845 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.5580 -8.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6178 -7.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6703 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1869 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6159 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3304 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0449 -8.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7593 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4738 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1883 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9028 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6172 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3318 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0462 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7607 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4752 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1896 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9041 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9041 -7.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4538 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8827 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5972 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3117 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0262 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7407 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4551 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1696 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8841 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5985 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3131 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0275 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7420 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4565 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1710 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8854 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5999 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3144 -9.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3144 -10.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0046 -9.1831 0.0000 H 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
1 4 1 0 0 0 0
3 5 1 0 0 0 0
2 6 1 6 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 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 2 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 1 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
5 34 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 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 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 6 1 0 0 0 0
55 56 2 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01922
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,44H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,33-31-/t44-/m1/s1
> <INCHI_KEY>
BLXFIBZJVTVAKI-BLPZMAMRSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.92304067142295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.75
> <JCHEM_LOGP>
8.609678429194922
> <ALOGPS_LOGS>
-7.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680169
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.1707000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01922
> <GENERIC_NAME>
PC(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))
> <SYNONYMS>
1-vaccenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:1/20:5); GPCho(18:1n7/20:5n3); GPCho(18:1w7/20:5w3); GPCho(38:6); Lecithin; PC(18:1/20:5); PC(18:1n7/20:5n3); PC(18:1w7/20:5w3); PC(38:6); Phosphatidylcholine(18:1/20:5); Phosphatidylcholine(18:1w7/20:5w3); Phosphatidylcholine(38:6); Phosphatidylcholine(18:1n7/20:5n3)
$$$$