18-Oxocortisol.mol
Mrv0541 02231218272D
30 33 0 0 0 0 999 V2000
-2.4944 -1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -2.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 -0.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 -1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 -0.9027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0780 -0.4902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8626 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 -0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 0.5898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8511 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 2.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 1.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 0.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 0.3348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0718 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 0.3348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0654 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -0.4902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0654 -0.9027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0654 -0.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 1.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -1.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 -0.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 -1.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
1 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 6 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
13 18 1 1 0 0 0
13 19 1 0 0 0 0
10 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
9 24 1 0 0 0 0
24 25 1 0 0 0 0
4 25 1 0 0 0 0
6 25 1 0 0 0 0
25 26 1 1 0 0 0
20 27 2 0 0 0 0
24 28 1 6 0 0 0
9 29 1 1 0 0 0
10 30 1 6 0 0 0
M END
> <DATABASE_ID>
FDB021957
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1
> <INCHI_KEY>
XUQWWIFROYJHCU-FJNAKSJRSA-N
> <FORMULA>
C21H28O6
> <MOLECULAR_WEIGHT>
376.4434
> <EXACT_MASS>
376.188588628
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
39.41142049292053
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-15-carbaldehyde
> <ALOGPS_LOGP>
0.82
> <JCHEM_LOGP>
0.30824278133333294
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.854446840544714
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.418627336232273
> <JCHEM_PKA_STRONGEST_BASIC>
-2.854295100750849
> <JCHEM_POLAR_SURFACE_AREA>
111.9
> <JCHEM_REFRACTIVITY>
98.1918
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
18-oxocortisol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021957
> <GENERIC_NAME>
18-Oxocortisol
$$$$