Mrv1652303132023242D
55 54 0 0 1 0 999 V2000
24.0377 -8.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3325 -8.6032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.6273 -8.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7429 -8.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9222 -8.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3325 -9.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4481 -8.1961 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.8552 -8.9013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.0410 -7.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1532 -7.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8584 -8.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5636 -7.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2688 -8.1961 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.8616 -8.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9214 -7.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9739 -8.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0616 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7761 -8.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4906 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2050 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9195 -8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6340 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3485 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0630 -8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7774 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4919 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2064 -8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9208 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6354 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3498 -8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0643 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7788 -8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4932 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2077 -8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2077 -7.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4719 -9.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1864 -9.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9009 -9.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6154 -9.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3298 -9.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0444 -9.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7588 -9.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4733 -9.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1878 -9.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9022 -9.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6167 -9.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3312 -9.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0457 -9.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7602 -9.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4746 -9.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1891 -9.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9036 -9.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6180 -9.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6180 -10.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1609 -9.2421 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 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
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 2 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 2 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 2 0 0 0 0
6 53 1 0 0 0 0
2 55 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB02025
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26,28,42H,6-7,9,11-13,18-19,24-25,27,29-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-/t42-/m1/s1
> <INCHI_KEY>
PJFKKIKARAUHQB-PMGQXJSISA-N
> <FORMULA>
C44H76NO8P
> <MOLECULAR_WEIGHT>
778.0499
> <EXACT_MASS>
777.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
90.73580587803038
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.37
> <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>
1.8550572064469115
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632141
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
240.96870000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.33e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB02025
> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))
> <SYNONYMS>
1-stearidonoyl-2-linoleoyl-sn-glycero-3-phosphocholine; GPCho(18:4/18:2); GPCho(18:4n3/18:2n6); GPCho(18:4w3/18:2w6); Lecithin; PC(18:4/18:2); PC(18:4n3/18:2n6); PC(18:4w3/18:2w6); PC(36:6); Phosphatidylcholine(18:4/18:2); Phosphatidylcholine(18:4n3/18:2n6); Phosphatidylcholine(18:4w3/18:2w6); Phosphatidylcholine(36:6); GPCho(36:6)
$$$$