Mrv1652303132023222D
55 54 0 0 1 0 999 V2000
18.0564 -7.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3512 -8.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6460 -7.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7616 -8.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9409 -8.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3512 -9.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4668 -7.9801 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.8739 -8.6852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.0597 -7.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1719 -7.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8771 -7.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5823 -7.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2875 -7.9801 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.8803 -8.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9401 -7.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9926 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9382 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6527 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3671 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0816 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7961 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5106 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2251 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9395 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6540 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3685 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0829 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7974 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5119 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2264 -7.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2264 -7.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6327 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9196 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3485 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0631 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7775 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4920 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2065 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9209 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6354 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3499 -9.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0644 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7789 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4933 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2078 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9223 -9.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6367 -9.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6367 -10.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0814 -8.8688 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 2 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 1 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>
YMDB01841
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(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/CCCCC
> <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/h13-16,19-20,22-23,25,27,31,33,42H,6-12,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1
> <INCHI_KEY>
KFMGBOJDAOKOJL-OBYOARCJSA-N
> <FORMULA>
C44H76NO8P
> <MOLECULAR_WEIGHT>
778.0499
> <EXACT_MASS>
777.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
91.42542989783063
> <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)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.43
> <JCHEM_LOGP>
7.7205410991949215
> <ALOGPS_LOGS>
-7.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684
> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692035
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
240.96870000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.30e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01841
> <GENERIC_NAME>
PC(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
> <SYNONYMS>
1-myristoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine; 1-myristoleoyl-2-osbondoyl-sn-glycero-3-phosphocholine; GPCho(14:1/22:5); GPCho(14:1n5/22:5n6); GPCho(14:1w5/22:5w6); GPCho(36:6); Lecithin; PC(14:1/22:5); PC(14:1n5/22:5n6); PC(36:6); Phosphatidylcholine(14:1/22:5); Phosphatidylcholine(14:1n5/22:5n6); Phosphatidylcholine(14:1w5/22:5w6); Phosphatidylcholine(36:6); PC(14:1w5/22:5w6)
$$$$