PC(O-18:0/20:4(5Z,8Z,11Z,14Z))
Mrv1652303192020112D
56 55 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
-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
-15.9381 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6522 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
-7.1910 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9051 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6193 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4443 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1584 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8725 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6975 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4116 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1258 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9508 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6649 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3790 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0931 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8072 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5214 -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 36 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 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 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 37 2 0 0 0 0
36 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 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
M CHG 2 5 -1 14 1
M END
> <DATABASE_ID>
LMDB00598
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t45-/m1/s1
> <INCHI_KEY>
GBNPCIWXLWZJGA-IGBSIYCFSA-N
> <FORMULA>
C46H86NO7P
> <MOLECULAR_WEIGHT>
796.1513
> <EXACT_MASS>
795.614190623
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
98.73890257066125
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.39
> <JCHEM_LOGP>
9.714317338528256
> <ALOGPS_LOGS>
-7.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479243526
> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001480159994
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
248.18290000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00598
> <GENERIC_NAME>
PC(o-18:0/20:4(8Z,11Z,14Z,17Z))
$$$$