Mrv0541 05061311172D          

 29 30  0  0  0  0            999 V2000
    1.7973    9.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   10.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   14.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    9.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   13.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   13.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   12.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   11.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   12.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   14.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   13.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   12.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   11.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    7.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   11.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   12.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032957

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+

> <INCHI_KEY>
PMGQCIZHFNQTAO-YTEPGLGFSA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.474

> <EXACT_MASS>
412.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08987568950298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.0021653096666673644

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015858049791383

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18351465817862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511399256

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
107.52229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Abscisic alcohol 11-glucoside

> <CAS>
145153-00-0

$$$$