Mrv1652305142121322D
49 49 0 0 0 0 999 V2000
1.9031 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0517 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6228 12.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3372 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0504 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6189 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3359 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7649 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3333 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6215 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4755 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4793 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0478 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9070 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7610 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1938 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7623 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1925 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0465 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9083 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4768 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4781 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3312 7.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6202 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3346 10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6228 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3346 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1517 7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1912 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7636 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4616 7.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7165 8.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6366 7.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0491 9.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9956 7.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4872 6.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1912 12.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7636 10.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9465 7.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5012 8.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9057 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0491 9.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0491 11.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3817 8.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
30 3 1 0 0 0 0
30 5 1 0 0 0 0
30 23 1 0 0 0 0
31 4 1 0 0 0 0
31 6 1 0 0 0 0
31 24 1 0 0 0 0
32 28 1 0 0 0 0
32 29 1 0 0 0 0
33 27 1 0 0 0 0
34 25 1 0 0 0 0
35 26 1 0 0 0 0
37 36 1 0 0 0 0
38 33 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 27 1 0 0 0 0
41 33 1 0 0 0 0
42 34 2 0 0 0 0
43 35 2 0 0 0 0
44 36 1 0 0 0 0
45 37 1 0 0 0 0
46 28 1 0 0 0 0
46 34 1 0 0 0 0
47 29 1 0 0 0 0
47 39 1 0 0 0 0
48 32 1 0 0 0 0
48 35 1 0 0 0 0
49 38 1 0 0 0 0
49 39 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0001245
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(C)CCCCCCCCCCC(=O)OCC(COC1OC(C(O)CO)C(O)C1O)OC(=O)CCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C39H74O10/c1-5-30(3)23-19-15-11-7-9-13-17-21-25-34(42)46-28-32(29-47-39-37(45)36(44)38(49-39)33(41)27-40)48-35(43)26-22-18-14-10-8-12-16-20-24-31(4)6-2/h30-33,36-41,44-45H,5-29H2,1-4H3
> <INCHI_KEY>
GZPDCJNFHUUZCL-UHFFFAOYSA-N
> <FORMULA>
C39H74O10
> <MOLECULAR_WEIGHT>
703.011
> <EXACT_MASS>
702.528198583
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
86.73014358574821
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 12-methyltetradecanoate
> <ALOGPS_LOGP>
7.23
> <JCHEM_LOGP>
9.028021669000001
> <ALOGPS_LOGS>
-5.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.270898381614614
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.238358166941207
> <JCHEM_PKA_STRONGEST_BASIC>
-2.974506975430037
> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002
> <JCHEM_REFRACTIVITY>
190.8054
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.13e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 12-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$