Mrv1533004241523122D
26 32 0 0 0 0 999 V2000
0.6371 -2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 -2.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6336 -3.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 -2.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2466 -1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 -1.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 -1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8461 -0.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 -0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0209 -1.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7965 -1.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9968 -2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 -2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3973 -2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3732 -3.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 -3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 -2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 -1.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8453 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3040 -0.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 -0.6873 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 9 1 0 0 0 0
8 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 2 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
8 18 1 0 0 0 0
18 19 1 0 0 0 0
4 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
17 21 1 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
13 24 1 0 0 0 0
24 25 2 0 0 0 0
10 26 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259270
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2O
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3
> <INCHI_KEY>
DFBIRQPKNDILPW-UHFFFAOYSA-N
> <FORMULA>
C20H24O6
> <MOLECULAR_WEIGHT>
360.406
> <EXACT_MASS>
360.157288493
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
37.233301409293446
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0²,⁴.0²,⁹.0⁵,⁷.0⁹,¹¹.0¹⁴,¹⁸]icos-14(18)-en-17-one
> <ALOGPS_LOGP>
1.22
> <JCHEM_LOGP>
1.3276725586666664
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.30460978611875
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.54275367923714
> <JCHEM_PKA_STRONGEST_BASIC>
-3.79249501560952
> <JCHEM_POLAR_SURFACE_AREA>
84.12
> <JCHEM_REFRACTIVITY>
87.26059999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.86e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0²,⁴.0²,⁹.0⁵,⁷.0⁹,¹¹.0¹⁴,¹⁸]icos-14(18)-en-17-one
> <JCHEM_VEBER_RULE>
0
$$$$