Mrv0541 10241215462D
53 53 0 0 0 0 999 V2000
9.3987 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7947 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8276 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6855 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1144 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2578 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5447 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2591 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5447 -0.4125 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
24 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
12 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 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
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB004094
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C42H81O10P/c1-4-5-6-22-27-37-31-38(37)28-23-18-16-20-24-29-41(45)49-34-40(35-51-53(47,48)50-33-39(44)32-43)52-42(46)30-25-19-15-13-11-9-7-8-10-12-14-17-21-26-36(2)3/h36-40,43-44H,4-35H2,1-3H3,(H,47,48)
> <INCHI_KEY>
QILGVRPJBLYQLH-UHFFFAOYSA-N
> <FORMULA>
C42H81O10P
> <MOLECULAR_WEIGHT>
777.0603
> <EXACT_MASS>
776.556735324
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
95.25145552729009
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)(3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <ALOGPS_LOGP>
8.11
> <JCHEM_LOGP>
11.778951570666667
> <ALOGPS_LOGS>
-6.98
> <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>
211.75350000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.20e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23704
> <GENERIC_NAME>
PG(17:0cycw7c/19:iso)
$$$$