Mrv0541 10241215472D
55 55 0 0 0 0 999 V2000
32.9624 -4.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9624 -5.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6769 -5.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3914 -5.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6769 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3914 -7.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.3914 -7.8296 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
35.2164 -7.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5664 -7.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.3914 -8.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6769 -9.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6769 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9624 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2480 -9.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5335 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5335 -11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8190 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1046 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3901 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6756 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9612 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2467 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5322 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8177 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1033 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3888 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6743 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9599 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2454 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5309 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8164 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1020 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1020 -11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3914 -10.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.1059 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1059 -9.0671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8203 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5348 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2493 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9637 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6782 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3927 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1072 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8216 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5361 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2506 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6631 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0756 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.7900 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.5045 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2190 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.9335 -9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.6479 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.3624 -9.8921 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
19 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
12 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB004115
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C44H85O10P/c1-4-5-6-24-29-39-33-40(39)30-25-20-16-14-18-22-27-32-44(48)54-42(37-53-55(49,50)52-35-41(46)34-45)36-51-43(47)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-38(2)3/h38-42,45-46H,4-37H2,1-3H3,(H,49,50)
> <INCHI_KEY>
QWIRCNVQIVUXTH-UHFFFAOYSA-N
> <FORMULA>
C44H85O10P
> <MOLECULAR_WEIGHT>
805.1135
> <EXACT_MASS>
804.588035452
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
99.00129391765877
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)(2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <ALOGPS_LOGP>
8.52
> <JCHEM_LOGP>
12.668088900666667
> <ALOGPS_LOGS>
-7.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <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>
220.95550000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.32e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23725
> <GENERIC_NAME>
PG(19:iso/19:0cycv8c)
$$$$