Mrv0541 10241215452D
51 50 0 0 0 0 999 V2000
30.5171 6.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.5171 6.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8026 7.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0881 6.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8026 8.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0881 8.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.0881 9.3690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.2631 9.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.9131 9.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.0881 10.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8026 10.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8026 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0881 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3737 11.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6592 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6592 12.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9447 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2302 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2302 12.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5158 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8013 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0868 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3724 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6579 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9434 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2289 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5145 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0855 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3711 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5171 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2315 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2315 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9460 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6605 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3749 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0894 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8039 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5184 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2328 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9473 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6618 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3762 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0907 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8052 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5197 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2341 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9486 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6631 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3775 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6631 10.6065 0.0000 C 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
3 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
7 9 2 0 0 0 0
7 10 1 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 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 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
12 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 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
49 50 1 0 0 0 0
49 51 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB004070
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCC(O)CC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C39H77O11P/c1-4-5-6-7-8-14-18-21-24-27-35(41)29-39(44)47-32-37(33-49-51(45,46)48-31-36(42)30-40)50-38(43)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-34(2)3/h34-37,40-42H,4-33H2,1-3H3,(H,45,46)
> <INCHI_KEY>
PVFOCSARRACPHJ-UHFFFAOYSA-N
> <FORMULA>
C39H77O11P
> <MOLECULAR_WEIGHT>
752.9958
> <EXACT_MASS>
752.520349818
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
90.13794872712357
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({3-[(3-hydroxytetradecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy})phosphinic acid
> <ALOGPS_LOGP>
6.89
> <JCHEM_LOGP>
9.993259548666664
> <ALOGPS_LOGS>
-6.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.622642515611275
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683
> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998
> <JCHEM_REFRACTIVITY>
201.37300000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.23e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-[(3-hydroxytetradecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23680
> <GENERIC_NAME>
PG(14:0(3-OH)/19:iso)
$$$$