Mrv1652303132023232D
57 56 0 0 1 0 999 V2000
21.3089 -10.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6036 -10.6567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8984 -10.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0141 -10.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1932 -10.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6036 -11.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7194 -10.2496 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.1265 -10.9548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.3123 -9.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4245 -9.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1298 -10.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8350 -9.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5403 -10.2496 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
25.1331 -10.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1930 -9.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2455 -10.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3317 -10.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0462 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7608 -10.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4752 -10.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1898 -10.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9043 -10.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6189 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3334 -10.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0479 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7625 -10.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4770 -10.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1915 -10.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9061 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6206 -10.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3351 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0497 -10.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7641 -10.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4787 -10.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4787 -9.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0276 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7421 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4567 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1712 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8857 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6003 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3148 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0293 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7438 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4584 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1729 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8874 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6020 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3165 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0311 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7455 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4601 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1746 -11.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8891 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8891 -12.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5205 -11.1482 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 2 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 2 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 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 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 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>
YMDB01990
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
> <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/h15,17,20-22,24-25,27-28,30-31,33,44H,6-14,16,18-19,23,26,29,32,34-43H2,1-5H3/b17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1
> <INCHI_KEY>
ZHAKGAMMEBQJPE-VLILCDILSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
96.04903894800157
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.78
> <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>
1.8550572064466957
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744218203270195
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.17070000000007
> <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)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01990
> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))
> <SYNONYMS>
1-gamma-linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:3); GPCho(18:3n6/20:3n9); GPCho(18:3w6/20:3w9); GPCho(38:6); Lecithin; PC(18:3/20:3); PC(18:3n6/20:3n9); PC(18:3w6/20:3w9); PC(38:6); Phosphatidylcholine(18:3/20:3); Phosphatidylcholine(18:3n6/20:3n9); Phosphatidylcholine(18:3w6/20:3w9); Phosphatidylcholine(38:6); 1-g-linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine
$$$$