Mrv0541 02231221552D
53 52 0 0 1 0 999 V2000
16.3672 -11.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6619 -12.0113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9568 -11.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0723 -12.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2516 -12.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6619 -12.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7775 -11.6042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.1847 -12.3094 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.3704 -10.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4826 -11.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1878 -11.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8930 -11.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5982 -11.6042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
20.1910 -12.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2508 -10.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3034 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 -11.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 -11.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6780 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 -11.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1069 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8214 -11.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5358 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2503 -11.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9648 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6793 -11.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3937 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1082 -11.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8227 -12.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5371 -11.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5371 -10.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -13.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 -12.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2303 -13.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 -12.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6592 -13.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3738 -12.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0882 -12.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8027 -13.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5172 -12.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2316 -12.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9461 -13.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6606 -12.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3751 -12.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0896 -13.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8041 -12.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5185 -13.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2330 -12.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9475 -13.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9475 -14.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4805 -12.4930 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
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 5 1 0 0 0 0
32 33 2 0 0 0 0
35 34 1 0 0 0 0
36 35 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 2 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 2 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 2 0 0 0 0
6 51 1 0 0 0 0
2 53 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
BMDB0007974
> <DATABASE_NAME>
bmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,25,27,40H,6-13,15,17-19,22-24,26,28-39H2,1-5H3/b16-14-,21-20-,27-25-/t40-/m1/s1
> <INCHI_KEY>
CNNSEHUKQJCGTE-UPPWDXJYSA-N
> <FORMULA>
C42H78NO8P
> <MOLECULAR_WEIGHT>
756.0444
> <EXACT_MASS>
755.546504989
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
91.17339708178443
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.47
> <JCHEM_LOGP>
7.91716873919492
> <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>
-6.744160237391373
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
228.41690000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.94e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0007974
> <GENERIC_NAME>
PC(16:0/18:3(6Z,9Z,12Z))
$$$$