Mrv1652303132023242D
57 56 0 0 1 0 999 V2000
24.1065 -7.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4012 -7.5818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.6961 -7.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8116 -7.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9909 -7.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4012 -8.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5168 -7.1747 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.9240 -7.8799 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.1097 -6.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2220 -6.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9271 -7.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6324 -6.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3375 -7.1747 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.9303 -7.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9901 -6.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0427 -7.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1304 -7.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8448 -7.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5593 -7.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2738 -7.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9882 -7.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7028 -7.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4172 -7.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1317 -7.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8462 -7.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5606 -7.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2751 -7.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9896 -7.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7041 -7.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4186 -7.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1330 -7.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8475 -7.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5620 -7.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2764 -7.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2764 -6.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1117 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8262 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5407 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2552 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9697 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6841 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3986 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1131 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8276 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5420 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2565 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9710 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6854 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4000 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1144 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8289 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5434 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2578 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9723 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6868 -8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6868 -9.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2493 -8.2304 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 2 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 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>
YMDB02011
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(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/h9,11,15,17,20-22,24-25,27,31,33,44H,6-8,10,12-14,16,18-19,23,26,28-30,32,34-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1
> <INCHI_KEY>
STOQKWQLRLMJRQ-MAGOUTJKSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.94715598643776
> <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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]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>
-6.744217246680202
> <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)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB02011
> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))
> <SYNONYMS>
1-a-linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine; 1-alpha-linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:3); GPCho(18:3n3/20:3n9); GPCho(38:6); Lecithin; PC(18:3/20:3); PC(18:3n3/20:3n9); PC(18:3w3/20:3w9); PC(38:6); Phosphatidylcholine(18:3/20:3); Phosphatidylcholine(18:3n3/20:3n9); Phosphatidylcholine(18:3w3/20:3w9); Phosphatidylcholine(38:6); GPCho(18:3w3/20:3w9)
$$$$