Mrv0541 02231220312D          
 
 29 32  0  0  1  0            999 V2000
   11.6924  -11.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924  -12.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4068  -12.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1212  -12.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1212  -11.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4068  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -12.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -12.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -11.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8357  -11.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2646  -11.0082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2646  -10.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5501   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790   -9.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8373  -11.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2810  -11.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810  -10.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2810   -9.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9822   -8.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7708   -9.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7001   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2408   -8.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4227   -8.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527  -12.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -13.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -10.5720    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023794

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1

> <INCHI_KEY>
UPTAPIKFKZGAGM-FAIYVORSSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06315863188481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4222647649999987

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.9056514891839

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.591038360626111

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562217704467

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
96.00889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydro-s

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023794

> <GENERIC_NAME>
Tetrahydrodeoxycortisol

$$$$