Mrv0541 02231222012D
55 54 0 0 1 0 999 V2000
18.1448 -7.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4396 -8.2595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7344 -7.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8500 -8.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0293 -8.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4396 -9.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5552 -7.8524 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.9623 -8.5576 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.1480 -7.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2603 -7.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9655 -7.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6707 -7.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3759 -7.8524 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.9687 -8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0285 -6.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0810 -8.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 -7.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5976 -7.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3121 -8.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0266 -7.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7411 -8.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4556 -7.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1701 -7.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8845 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5990 -7.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3135 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0279 -7.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7425 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4569 -7.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1714 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8859 -7.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6003 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3148 -7.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3148 -7.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2935 -9.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0080 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7224 -9.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4369 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1514 -9.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8659 -9.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5804 -9.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2949 -9.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0093 -9.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7238 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4383 -9.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1528 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8673 -9.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5817 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2962 -9.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0107 -9.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7251 -9.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7251 -10.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1698 -9.0554 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 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 1 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 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>
YMDB01913
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <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/h15-18,21,23,42H,6-14,19-20,22,24-41H2,1-5H3/b17-15-,18-16-,23-21-/t42-/m1/s1
> <INCHI_KEY>
YBNAKFLXDDROCX-YGRWKTHCSA-N
> <FORMULA>
C44H82NO8P
> <MOLECULAR_WEIGHT>
784.0975
> <EXACT_MASS>
783.577805117
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
94.69238403891416
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.73
> <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>
-6.744159309169722
> <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>
YMDB01913
> <GENERIC_NAME>
PC(18:1(11Z)/18:2(9Z,12Z))
> <SYNONYMS>
1-vaccenoyl-2-linoleoyl-sn-glycero-3-phosphocholine; GPCho(18:1/18:2); GPCho(18:1n7/18:2n6); GPCho(18:1w7/18:2w6); GPCho(36:3); Lecithin; PC(18:1/18:2); PC(18:1n7/18:2n6); PC(18:1w7/18:2w6); Phosphatidylcholine(18:1/18:2); Phosphatidylcholine(18:1n7/18:2n6); Phosphatidylcholine(18:1w7/18:2w6); Phosphatidylcholine(36:3); PC(36:3)
$$$$