Mrv0541 05311207222D
56 55 0 0 0 0 999 V2000
12.4400 2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5664 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7256 3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7256 3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7086 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2966 5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9941 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2966 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2796 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5822 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5651 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8677 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8507 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1532 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1362 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4387 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7243 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2953 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5809 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 9.6197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0085 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1349 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 9.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 8.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 8.9052 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 6.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5822 7.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 10.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 7.2552 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 2 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
32 30 1 0 0 0 0
33 31 1 0 0 0 0
38 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
39 37 1 0 0 0 0
40 32 1 0 0 0 0
41 33 1 0 0 0 0
42 34 1 0 0 0 0
38 43 1 6 0 0 0
44 40 2 0 0 0 0
45 41 2 0 0 0 0
48 36 1 0 0 0 0
48 40 1 0 0 0 0
49 35 1 0 0 0 0
50 37 1 0 0 0 0
39 51 1 1 0 0 0
51 41 1 0 0 0 0
52 46 1 0 0 0 0
52 47 2 0 0 0 0
52 49 1 0 0 0 0
52 50 1 0 0 0 0
53 13 1 0 0 0 0
54 15 1 0 0 0 0
38 55 1 6 0 0 0
39 56 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001483
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,38-39,42-43H,3-12,14,16-37H2,1-2H3,(H,46,47)/b15-13-/t38-,39+/m0/s1
> <INCHI_KEY>
LTIMJOQJSBVVQU-LFZSHSSHSA-N
> <FORMULA>
C41H79O10P
> <MOLECULAR_WEIGHT>
763.0337
> <EXACT_MASS>
762.54108526
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
92.0872461763627
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(heptadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.37
> <JCHEM_LOGP>
11.908835857666666
> <ALOGPS_LOGS>
-6.94
> <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>
210.22850000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.76e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-(heptadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21067
> <GENERIC_NAME>
PG(18:1(11Z)/17:0)
$$$$