Mrv0541 02231220352D          

 23 23  0  0  0  0            999 V2000
   18.1898  -11.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3333   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0464  -10.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0464  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7608  -11.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7608   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4754  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4754  -10.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212  -10.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6337   -9.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7608   -8.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4754   -8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4754   -7.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7608   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898   -6.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042   -5.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6187   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6187   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006254

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

> <INCHI_KEY>
KGUMXGDKXYTTEY-FRCNGJHJSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3273712112017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.783556644

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.183567392005994

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.996647916720609

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4063077944597322

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
99.3063

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyretinoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006254

> <GENERIC_NAME>
4-Hydroxyretinoic acid

> <SYNONYMS>
4-Hydroxy-13-cis-retinoate; 4-Hydroxy-13-cis-retinoic acid; 4-hydroxy-all-trans-retinoate; 4-hydroxy-all-trans-retinoic acid; 4-hydroxy-Retinoate; 4-hydroxy-Retinoic acid; 4-OH-retinoate; all-trans-4-hydroxyretinoate; all-trans-4-hydroxyretinoic acid; rac-4-hydroxy-all-trans-retinoate

$$$$