Mrv1652303302020042D
60 59 0 0 1 0 999 V2000
8.2283 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9428 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6573 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3717 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0862 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8007 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5151 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2296 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9441 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6586 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3730 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8020 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9454 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6599 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3743 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0888 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8033 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5177 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2322 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2322 8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9467 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6612 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3756 9.7006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.3756 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 11.7631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.2651 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9151 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 12.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 13.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 14.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 9.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 10.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5203 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2348 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3782 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0927 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2361 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2361 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9506 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9506 14.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 10.1131 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
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
29 31 2 0 0 0 0
29 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
26 36 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 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 1 0 0 0 0
48 49 1 0 0 0 0
50 49 1 4 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
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
26 60 1 1 0 0 0
M END
> <DATABASE_ID>
CDB001117
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCC=CCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1
> <INCHI_KEY>
VBZSMBBOZFITID-QZNUWAOFSA-N
> <FORMULA>
C49H94NO8P
> <MOLECULAR_WEIGHT>
856.2463
> <EXACT_MASS>
855.671705501
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
109.50492173415206
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis(docos-13-enoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.79
> <JCHEM_LOGP>
15.061896025803424
> <ALOGPS_LOGS>
-7.33
> <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>
134.38000000000002
> <JCHEM_REFRACTIVITY>
248.44910000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.99e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2,3-bis(docos-13-enoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001117
> <GENERIC_NAME>
PE(22:1(13Z)/22:1(13Z))
$$$$