Mrv1652303132023222D
55 54 0 0 1 0 999 V2000
18.3609 -11.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6557 -12.2863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9505 -11.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0660 -12.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2453 -12.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6557 -13.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7712 -11.8792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.1784 -12.5843 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.3641 -11.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4764 -11.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1815 -11.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8868 -11.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5919 -11.8792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.1848 -12.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1464 -10.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2971 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2426 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9571 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6716 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3860 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1006 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8150 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5295 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9585 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6729 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3874 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1019 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8164 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5309 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5309 -11.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9372 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -13.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7951 -13.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5096 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2240 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9386 -13.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6530 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3675 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0820 -13.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7964 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5109 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2254 -13.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9398 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6543 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3688 -13.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0832 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7977 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5122 -13.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2267 -13.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9412 -13.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9412 -14.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4743 -12.8662 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
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 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 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 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 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 6 1 0 0 0 0
53 54 2 0 0 0 0
2 55 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01826
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,31,33,42H,6-7,9,11-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1
> <INCHI_KEY>
HAIPHKFLSXSDAN-BLOCXYQCSA-N
> <FORMULA>
C44H76NO8P
> <MOLECULAR_WEIGHT>
778.0499
> <EXACT_MASS>
777.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
91.28709901722962
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.48
> <JCHEM_LOGP>
7.7205410991949215
> <ALOGPS_LOGS>
-7.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684
> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
240.96870000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.27e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01826
> <GENERIC_NAME>
PC(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
> <SYNONYMS>
1-myristoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(14:0/22:6); GPCho(14:0/22:6n3); GPCho(14:0/22:6w3); GPCho(36:6); Lecithin; PC(14:0/22:6); PC(14:0/22:6n3); PC(36:6); Phosphatidylcholine(14:0/22:6); Phosphatidylcholine(14:0/22:6n3); Phosphatidylcholine(14:0/22:6w3); Phosphatidylcholine(36:6); PC(14:0/22:6w3)
$$$$