Mrv0541 02231223502D
56 55 0 0 1 0 999 V2000
21.3777 -4.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7027 -4.6467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0276 -4.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0529 -4.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3524 -4.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1758 -5.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7280 -4.2569 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.3382 -3.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1178 -4.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4031 -3.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0782 -4.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7533 -3.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4285 -4.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2904 -5.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6339 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4919 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9208 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6353 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3498 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0642 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7787 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4932 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2077 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9222 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6366 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3511 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0656 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7800 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4946 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2090 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9235 -4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6380 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6380 -3.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 -5.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0297 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7442 -5.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4587 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1731 -5.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8877 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6021 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3166 -5.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0311 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7456 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4600 -5.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1745 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8890 -5.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6035 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3180 -5.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0324 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7469 -5.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4614 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4614 -6.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
2 14 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 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
35 36 1 0 0 0 0
36 5 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 2 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 2 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 2 0 0 0 0
6 55 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006245
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27,43H,3-4,6,8-10,15-16,20,24,26,28-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t43-/m1/s1
> <INCHI_KEY>
DSDFNBMJLLQOEQ-DAHNNJLASA-N
> <FORMULA>
C45H76NO8P
> <MOLECULAR_WEIGHT>
790.0606
> <EXACT_MASS>
789.530854925
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
92.71970433201398
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.58
> <JCHEM_LOGP>
11.474013082470092
> <ALOGPS_LOGS>
-7.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581997
> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278
> <JCHEM_POLAR_SURFACE_AREA>
134.38
> <JCHEM_REFRACTIVITY>
235.6281000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.36e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24128
> <GENERIC_NAME>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))
$$$$