Mrv1652303132023232D
57 56 0 0 1 0 999 V2000
18.8814 -10.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1762 -10.9309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4711 -10.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5866 -10.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7659 -10.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1762 -11.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2918 -10.5238 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.6989 -11.2290 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.8847 -9.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9969 -10.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7021 -10.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4073 -10.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1125 -10.5238 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.7053 -11.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7651 -9.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8177 -10.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 -10.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 -10.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 -10.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0487 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7632 -10.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4777 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1922 -10.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9067 -10.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6211 -10.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3356 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0501 -10.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7645 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4791 -10.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1935 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9080 -10.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6225 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3369 -10.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0514 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0514 -9.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -12.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0301 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 -12.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4591 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1735 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8880 -12.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6025 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3169 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0314 -12.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7459 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4604 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1749 -12.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8893 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6038 -12.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3183 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0327 -12.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7472 -11.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4617 -12.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4617 -12.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8475 -11.5108 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 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 1 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>
YMDB01970
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\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/h8,10,14-17,20-22,24-25,27,44H,6-7,9,11-13,18-19,23,26,28-43H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,24-21-,27-25-/t44-/m1/s1
> <INCHI_KEY>
RUHBZJXWUDKAMZ-XXAGCNFXSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.16819881503187
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.70
> <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>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192927
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.1707000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.11e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01970
> <GENERIC_NAME>
PC(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z))
> <SYNONYMS>
1-linoleoyl-2-eicsoate; 1-linoleoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine; 1-linoleoyl-2-eicsoic acid; GPCho(18:2/20:4); GPCho(18:2n6/20:4n3); GPCho(18:2w6/20:4w3); GPCho(38:6); Lecithin; PC(18:2/20:4); PC(18:2n6/20:4n3); PC(18:2w6/20:4w3); Phosphatidylcholine(18:2/20:4); Phosphatidylcholine(18:2n6/20:4n3); Phosphatidylcholine(18:2w6/20:4w3); Phosphatidylcholine(38:6); PC(38:6)
$$$$