Mrv1652309092223202D
33 32 0 0 0 0 999 V2000
12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1849 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8993 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8993 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6138 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3283 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9006 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6151 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0440 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7585 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4730 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4730 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1874 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9019 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6164 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6164 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3309 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0453 8.2717 0.0000 O 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 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
22 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
26 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
30 32 1 0 0 0 0
32 33 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341366
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C24H50O9/c1-17(26)10-27-19(3)12-29-21(5)14-31-23(7)16-33-24(8)15-32-22(6)13-30-20(4)11-28-18(2)9-25/h17-26H,9-16H2,1-8H3
> <INCHI_KEY>
ZZEANNAZZVVPKU-UHFFFAOYSA-N
> <FORMULA>
C24H50O9
> <MOLECULAR_WEIGHT>
482.655
> <EXACT_MASS>
482.34548319
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
57.10018069412047
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,5,8,11,14,17,20-heptamethyl-3,6,9,12,15,18,21-heptaoxatetracosane-1,23-diol
> <JCHEM_LOGP>
1.795092558333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.078529296202781
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.460585163497683
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8631558940362902
> <JCHEM_POLAR_SURFACE_AREA>
105.07000000000002
> <JCHEM_REFRACTIVITY>
127.2085
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2,5,8,11,14,17,20-heptamethyl-3,6,9,12,15,18,21-heptaoxatetracosane-1,23-diol
> <JCHEM_VEBER_RULE>
0
$$$$