Mrv1652303132023242D
57 56 0 0 1 0 999 V2000
20.5118 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8066 -8.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1014 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2170 -8.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3962 -8.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8066 -9.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9221 -8.3434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.3293 -9.0486 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.5150 -7.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6273 -7.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3325 -8.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0377 -7.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7428 -8.3434 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
24.3357 -9.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3955 -7.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4480 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5357 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2501 -8.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9646 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6791 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3936 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1081 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8226 -8.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5370 -8.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2515 -8.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9660 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6804 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3949 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1094 -8.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8239 -8.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5384 -8.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2528 -8.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9673 -8.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6818 -8.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6818 -7.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2315 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9460 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6605 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3749 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0894 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8039 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5184 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2329 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9473 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6618 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3763 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0908 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8052 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5198 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2342 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9487 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6632 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3776 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0921 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0921 -10.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7234 -9.3599 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 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>
YMDB01991
> <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)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
> <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/h14-17,20-22,24-25,27-28,30,44H,6-13,18-19,23,26,29,31-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,27-25-,30-28-/t44-/m1/s1
> <INCHI_KEY>
AHOMSZWEDIDNLL-SVXFTSFPSA-N
> <FORMULA>
C46H80NO8P
> <MOLECULAR_WEIGHT>
806.1031
> <EXACT_MASS>
805.562155053
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
94.74436035063015
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.72
> <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>
1.8550572064469115
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265655313
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
250.17070000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01991
> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))
> <SYNONYMS>
1-g-linolenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine; 1-gamma-linolenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:3); GPCho(18:3n6/20:3n6); GPCho(18:3w6/20:3w6); GPCho(38:6); Lecithin; PC(18:3/20:3); PC(18:3n6/20:3n6); PC(18:3w6/20:3w6); Phosphatidylcholine(18:3/20:3); Phosphatidylcholine(18:3n6/20:3n6); Phosphatidylcholine(18:3w6/20:3w6); Phosphatidylcholine(38:6); PC(38:6)
$$$$