Mrv0541 05061311252D
21 24 0 0 0 0 999 V2000
1.8749 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -2.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 -0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 -1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 -0.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 1.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 -1.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 -0.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 -1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 -1.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
6 5 1 0 0 0 0
7 2 1 0 0 0 0
8 4 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 3 1 0 0 0 0
15 4 1 0 0 0 0
15 9 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 10 2 0 0 0 0
17 12 1 0 0 0 0
18 13 2 0 0 0 0
19 5 1 0 0 0 0
19 13 1 0 0 0 0
20 8 1 0 0 0 0
20 14 1 0 0 0 0
21 11 1 0 0 0 0
21 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019464
> <DATABASE_NAME>
foodb
> <SMILES>
CC1COC(=O)C2OC3(C)OC4CC3(C12)C(O)C(=O)C4C
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6-9,11-12,17H,4-5H2,1-3H3
> <INCHI_KEY>
HQXFOQULVCDQQO-UHFFFAOYSA-N
> <FORMULA>
C15H20O6
> <MOLECULAR_WEIGHT>
296.3157
> <EXACT_MASS>
296.125988372
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
29.21462790368226
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.0¹,⁹.0²,⁷]pentadecane-6,13-dione
> <ALOGPS_LOGP>
0.52
> <JCHEM_LOGP>
0.698888473666667
> <ALOGPS_LOGS>
-1.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.3519849162877
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.766909120676715
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7724163972576976
> <JCHEM_POLAR_SURFACE_AREA>
82.06
> <JCHEM_REFRACTIVITY>
69.84580000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.22e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.0¹,⁹.0²,⁷]pentadecane-6,13-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019464
> <GENERIC_NAME>
Cyclocalopin E
$$$$