Mrv0541 10241215472D
51 51 0 0 0 0 999 V2000
31.7249 -3.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7249 -4.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4394 -5.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1539 -4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4394 -5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1539 -6.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.1539 -7.1151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
33.9789 -7.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3289 -7.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.1539 -7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4394 -8.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4394 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7249 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0105 -9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2960 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2960 -10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5815 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8671 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1526 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4381 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7237 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0092 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2947 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5802 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8658 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1513 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4368 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7224 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0079 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2934 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5789 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8645 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8645 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1539 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.8684 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8684 -8.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.5828 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2973 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0118 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7262 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4407 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1552 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8697 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5841 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9966 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4091 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1236 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8381 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5525 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2670 -9.1776 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
45 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
M END
> <DATABASE_ID>
M2MDB004110
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCC1CC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P/c1-4-5-25-35-29-36(35)26-21-17-15-19-23-28-40(44)50-38(33-49-51(45,46)48-31-37(42)30-41)32-47-39(43)27-22-18-14-12-10-8-6-7-9-11-13-16-20-24-34(2)3/h34-38,41-42H,4-33H2,1-3H3,(H,45,46)
> <INCHI_KEY>
ZNLKIYGIWMJQFS-UHFFFAOYSA-N
> <FORMULA>
C40H77O10P
> <MOLECULAR_WEIGHT>
749.0071
> <EXACT_MASS>
748.525435196
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
90.62136708169368
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)(2,3-dihydroxypropoxy)phosphinic acid
> <ALOGPS_LOGP>
7.62
> <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>
202.55150000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy(2,3-dihydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23720
> <GENERIC_NAME>
PG(19:iso/15:0cyclo)
$$$$