Mrv0541 10241215452D
51 51 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
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
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>
M2MDB004082
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCC1CC1CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P/c1-4-5-25-35-29-36(35)26-21-17-15-19-22-27-39(43)47-32-38(33-49-51(45,46)48-31-37(42)30-41)50-40(44)28-23-18-14-12-10-8-6-7-9-11-13-16-20-24-34(2)3/h34-38,41-42H,4-33H2,1-3H3,(H,45,46)
> <INCHI_KEY>
ZGAFCCPBGJRBLI-UHFFFAOYSA-N
> <FORMULA>
C40H77O10P
> <MOLECULAR_WEIGHT>
749.0071
> <EXACT_MASS>
748.525435196
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
90.98725018122703
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)(2,3-dihydroxypropoxy)phosphinic acid
> <ALOGPS_LOGP>
7.61
> <JCHEM_LOGP>
10.889814240666666
> <ALOGPS_LOGS>
-6.83
> <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>
202.5515
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy(2,3-dihydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23692
> <GENERIC_NAME>
PG(15:0cyclo/19:iso)
$$$$