Mrv0541 10241215472D
47 46 0 0 0 0 999 V2000
30.8999 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 5.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 7.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 7.9401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.6460 7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2960 7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 8.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0421 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0421 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3276 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6131 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8987 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1842 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0408 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3263 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6118 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8974 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1829 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7539 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6105 11.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3289 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0434 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0434 9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.7578 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4723 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1868 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9012 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6157 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3302 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0447 10.4151 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
39 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
M END
> <DATABASE_ID>
M2MDB004104
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCC(O)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C35H69O11P/c1-4-5-6-16-20-23-31(37)25-35(40)46-33(29-45-47(41,42)44-27-32(38)26-36)28-43-34(39)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-30(2)3/h30-33,36-38H,4-29H2,1-3H3,(H,41,42)
> <INCHI_KEY>
UQOSGUZWCVIUSR-UHFFFAOYSA-N
> <FORMULA>
C35H69O11P
> <MOLECULAR_WEIGHT>
696.8895
> <EXACT_MASS>
696.457749562
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
82.5444454206965
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy})phosphinic acid
> <ALOGPS_LOGP>
5.88
> <JCHEM_LOGP>
8.21498488866667
> <ALOGPS_LOGS>
-6.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.622641796894243
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767519066
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057600316
> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998
> <JCHEM_REFRACTIVITY>
182.96900000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.39e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-[(3-hydroxydecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23714
> <GENERIC_NAME>
PG(19:iso/10:0(3-OH))
$$$$