Mrv0541 05061310502D          

 36 36  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 24  1  1  0  0  0  0
 24 13  2  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  2  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  2  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 18  2  0  0  0  0
 28  5  1  0  0  0  0
 28 21  1  0  0  0  0
 29  6  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 20  1  0  0  0  0
 31 28  2  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
 33  7  1  0  0  0  0
 33  8  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  2  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032426

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CC(O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12-,20-19+,24-13-,25-14+,26-16-,27-18+

> <INCHI_KEY>
IMAVGDVEEYAALY-MGHOLWCTSA-N

> <FORMULA>
C33H46O3

> <MOLECULAR_WEIGHT>
490.7165

> <EXACT_MASS>
490.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
61.042159531578996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.007348520000002

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.228743021250203

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.430960774583909

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784610810487

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
163.43660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
7',8'-Dihydro-8'-hydroxyreticulataxanthin

$$$$