Mrv1652303302020032D
56 55 0 0 1 0 999 V2000
5.7533 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8967 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6112 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3257 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0401 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7546 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4691 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1836 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1849 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8993 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6138 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3283 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 7.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.9006 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6151 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0440 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7585 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4730 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1874 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9019 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6164 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3309 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0453 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7598 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4743 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4743 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1887 9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1887 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9032 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9032 11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6177 11.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6177 12.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 6.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 5.7967 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.2967 5.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6467 5.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 4.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 3.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 3.3217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 8.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 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
9 8 1 4 0 0 0
9 10 2 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 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 2 0 0 0 0
22 24 1 0 0 0 0
25 24 1 6 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 2 0 0 0 0
28 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
35 36 1 0 0 0 0
37 36 1 4 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
40 39 1 4 0 0 0
40 41 2 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
25 47 1 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
49 51 2 0 0 0 0
49 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
25 56 1 1 0 0 0
M END
> <DATABASE_ID>
FDB026296
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,43H,3-11,13,15-16,20-22,24-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1
> <INCHI_KEY>
DCVKXTKFVGTHLA-VZUYHUTRSA-N
> <FORMULA>
C45H84NO8P
> <MOLECULAR_WEIGHT>
798.1241
> <EXACT_MASS>
797.593455181
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
139
> <JCHEM_AVERAGE_POLARIZABILITY>
99.20357210795362
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docos-13-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.38
> <JCHEM_LOGP>
12.921699709136751
> <ALOGPS_LOGS>
-7.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992
> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278
> <JCHEM_POLAR_SURFACE_AREA>
134.38
> <JCHEM_REFRACTIVITY>
231.16170000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.23e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(docos-13-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB026296
> <GENERIC_NAME>
PE(18:2(9Z,12Z)/22:1(13Z))
$$$$