PC(16:0/18:1(11E))
Mrv2104 05272303362D
53 52 0 0 0 0 999 V2000
-3.8021 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 0.7720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 0.0575 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 0.7721 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2007 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5110 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9392 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6534 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3675 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0816 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7957 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5098 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2240 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5084 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9366 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6508 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3649 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0790 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7931 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5072 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2214 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9355 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6496 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
7 9 1 1 0 0 0
6 1 1 0 0 0 0
2 8 1 0 0 0 0
7 10 1 6 0 0 0
1 18 1 0 0 0 0
10 35 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
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
11 3 1 0 0 0 0
18 19 2 0 0 0 0
18 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 33 1 0 0 0 0
33 34 1 0 0 0 0
35 36 2 0 0 0 0
35 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 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 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
M CHG 2 5 -1 14 1
M END
> <DATABASE_ID>
NP0340024
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C\CCCCCC
> <INCHI_IDENTIFIER>
InChI=1/C42H82NO8P/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/h16,18,40H,6-15,17,19-39H2,1-5H3/b18-16+/t40-/s2
> <INCHI_KEY>
AEPVLLKGEBHLEJ-WCENHAJXNA-N
> <FORMULA>
C42H82NO8P
> <MOLECULAR_WEIGHT>
760.091
> <EXACT_MASS>
759.577805602
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
95.24076819255231
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(11E)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_LOGP>
8.641012052528252
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469142
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
226.18370000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
$$$$