Mrv0541 02231222062D
55 54 0 0 1 0 999 V2000
16.9859 -9.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2807 -9.7917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5755 -9.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6911 -9.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8704 -9.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2807 -10.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3962 -9.3846 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.8034 -10.0897 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.9891 -8.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1014 -8.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8066 -9.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5118 -8.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2170 -9.3846 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
20.8098 -10.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8696 -8.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9221 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5822 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2967 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0111 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7256 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4401 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1545 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8690 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5835 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2980 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0125 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7269 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4414 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1559 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1559 -8.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8491 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5635 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2780 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9925 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4215 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1359 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8504 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5649 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2793 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9939 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7083 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4228 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1373 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8517 -10.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5662 -11.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5662 -11.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0403 -10.4403 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
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 1 0 0 0 0
43 42 2 0 0 0 0
44 43 1 0 0 0 0
45 44 1 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>
YMDB01959
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/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/h14,16-17,19-20,22,42H,6-13,15,18,21,23-41H2,1-5H3/b16-14-,19-17-,22-20-/t42-/m1/s1
> <INCHI_KEY>
YPAZQMWFRMHBBM-CLKMJQEKSA-N
> <FORMULA>
C44H82NO8P
> <MOLECULAR_WEIGHT>
784.0975
> <EXACT_MASS>
783.577805117
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
94.59092578701564
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.72
> <JCHEM_LOGP>
8.806306069194918
> <ALOGPS_LOGS>
-7.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
237.61890000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.62e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01959
> <GENERIC_NAME>
PC(18:2(9Z,12Z)/18:1(11Z))
> <SYNONYMS>
1-linoleoyl-2-vaccenoyl-sn-glycero-3-phosphocholine; GPCho(18:2/18:1); GPCho(18:2n6/18:1n7); GPCho(18:2w6/18:1w7); GPCho(36:3); Lecithin; PC(18:2/18:1); PC(18:2n6/18:1n7); PC(18:2w6/18:1w7); PC(36:3); Phosphatidylcholine(18:2/18:1); Phosphatidylcholine(18:2n6/18:1n7); Phosphatidylcholine(36:3); Phosphatidylcholine(18:2w6/18:1w7)
$$$$