Mrv0541 05311207222D
52 51 0 0 0 0 999 V2000
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9065 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1920 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4775 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7631 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0486 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3341 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2690 8.9052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2690 10.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1565 8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 9.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5065 8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 8.1908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.6815 9.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 6.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
36 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
37 35 1 0 0 0 0
38 30 1 0 0 0 0
39 31 1 0 0 0 0
40 32 1 0 0 0 0
36 41 1 6 0 0 0
42 38 2 0 0 0 0
43 39 2 0 0 0 0
46 34 1 0 0 0 0
46 38 1 0 0 0 0
47 33 1 0 0 0 0
48 35 1 0 0 0 0
37 49 1 6 0 0 0
49 39 1 0 0 0 0
50 44 1 0 0 0 0
50 45 2 0 0 0 0
50 47 1 0 0 0 0
50 48 1 0 0 0 0
36 51 1 6 0 0 0
37 52 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001465
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,44,45)/t36-,37+/m0/s1
> <INCHI_KEY>
MXWSMQMRZPPNRI-PQQNNWGCSA-N
> <FORMULA>
C39H77O10P
> <MOLECULAR_WEIGHT>
736.9964
> <EXACT_MASS>
736.525435196
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
90.49226993280729
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(heptadecanoyloxy)-3-(hexadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.04
> <JCHEM_LOGP>
11.381620184333332
> <ALOGPS_LOGS>
-6.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.641245576372423
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633
> <JCHEM_POLAR_SURFACE_AREA>
148.82
> <JCHEM_REFRACTIVITY>
199.90990000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(heptadecanoyloxy)-3-(hexadecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21049
> <GENERIC_NAME>
PG(17:0/16:0)
$$$$