Mrv0541 05311207172D
52 51 0 0 0 0 999 V2000
-13.5020 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2190 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7875 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5045 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0730 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7900 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3586 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0756 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6441 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3611 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9296 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6466 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2151 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9322 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5007 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7862 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0717 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2138 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7887 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3560 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -11.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -10.6362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5019 -7.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6415 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -12.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -9.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 -6.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -8.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 -9.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -10.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 -7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 -9.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -9.9217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 -11.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -8.2717 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 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 14 1 0 0 0 0
21 19 1 0 0 0 0
22 21 1 0 0 0 0
23 20 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>
M2MDB001457
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H77O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-20-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,44,45)/t36-,37+/m0/s1
> <INCHI_KEY>
DTAKYBBKAGWHOP-PQQNNWGCSA-N
> <FORMULA>
C39H77O10P
> <MOLECULAR_WEIGHT>
736.9964
> <EXACT_MASS>
736.525435196
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
89.46372147876403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(nonadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.05
> <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)-3-(nonadecanoyloxy)-2-(tetradecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21041
> <GENERIC_NAME>
PG(14:0/19:0)
$$$$