PE-NMe2(18:3(6Z,9Z,12Z)/20:1(11Z))
Mrv1652303302022272D
56 55 0 0 1 0 999 V2000
29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.1995 12.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5404 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8263 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1122 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2872 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5731 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8590 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0340 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3198 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6057 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8916 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1775 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4634 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5827 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5827 8.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8686 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1545 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4404 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7262 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0121 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2980 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5839 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8698 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1557 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4416 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6166 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9025 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1883 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4742 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7601 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0460 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3319 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6178 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9037 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
6 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 16 1 0 0 0 0
15 36 1 0 0 0 0
17 18 2 0 0 0 0
17 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 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 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 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 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 1 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 END
> <DATABASE_ID>
FDB095618
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H82NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h14,16,19-21,23,27,29,43H,5-13,15,17-18,22,24-26,28,30-42H2,1-4H3,(H,49,50)/b16-14-,21-19-,23-20-,29-27-
> <INCHI_KEY>
YVCMAGOVEHZYKQ-CJXSULJVSA-N
> <FORMULA>
C45H82NO8P
> <MOLECULAR_WEIGHT>
796.124
> <EXACT_MASS>
795.577805602
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
97.49864493803263
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy]({2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinic acid
> <ALOGPS_LOGP>
9.13
> <JCHEM_LOGP>
12.017727259515501
> <ALOGPS_LOGS>
-7.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.856061174595089
> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375
> <JCHEM_POLAR_SURFACE_AREA>
111.6
> <JCHEM_REFRACTIVITY>
233.14560000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.19e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy(2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB095618
> <GENERIC_NAME>
PE-NMe2(18:3(6Z,9Z,12Z)/20:1(11Z))
$$$$