Mrv0541 05061309192D
25 28 0 0 0 0 999 V2000
2.7366 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 2.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7383 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1409 1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 2.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0798 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 1.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 0.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 3.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 3.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 3.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5085 2.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
7 3 1 0 0 0 0
11 4 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
13 5 1 0 0 0 0
15 14 1 0 0 0 0
16 14 1 0 0 0 0
18 1 1 0 0 0 0
18 6 1 0 0 0 0
18 13 1 0 0 0 0
18 15 1 0 0 0 0
19 2 1 0 0 0 0
19 7 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 8 1 0 0 0 0
20 9 1 0 0 0 0
20 13 1 0 0 0 0
20 16 1 0 0 0 0
21 10 1 0 0 0 0
22 14 1 0 0 0 0
23 16 1 0 0 0 0
24 17 2 0 0 0 0
25 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015695
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(C1)CCC23)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-18-6-3-7-19(2,17(24)25)15(18)14(22)16(23)20-8-11(4-5-13(18)20)12(9-20)10-21/h11-16,21-23H,3-10H2,1-2H3,(H,24,25)
> <INCHI_KEY>
FQXFNQBHZJYODR-UHFFFAOYSA-N
> <FORMULA>
C20H32O5
> <MOLECULAR_WEIGHT>
352.4651
> <EXACT_MASS>
352.224974134
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
38.78467150187949
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
1.568990744666666
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.522657935567175
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.456753812358466
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5278841983177789
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
92.23779999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015695
> <GENERIC_NAME>
ent-16a-Hydro-6a,7a,17-trihydroxy-19-kauranoic acid
$$$$