Mrv0541 02241221422D          

 26 29  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.6696   -2.2015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2106   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -1.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.8321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2477   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.0419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9396    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628   -0.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -0.3102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1406   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    0.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9176    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 19 25  1  0  0  0  0
 15 25  1  0  0  0  0
  5 25  1  0  0  0  0
  8 26  1  1  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB010124

> <DATABASE_NAME>
foodb

> <SMILES>
[K+].C[C@@]12CC3(CC1=C)C(CC2)C12OC(=O)[C@](C)(C1[C@@H]3C([O-])=O)[C@@H](O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5.K/c1-10-8-19-9-17(10,2)6-4-11(19)20-7-5-12(21)18(3,16(24)25-20)14(20)13(19)15(22)23;/h5,7,11-14,21H,1,4,6,8-9H2,2-3H3,(H,22,23);/q;+1/p-1/t11?,12-,13+,14?,17+,18-,19?,20?;/m0./s1

> <INCHI_KEY>
SKSAHWGPWISNRS-BKWLGIKGSA-M

> <FORMULA>
C20H23KO5

> <MOLECULAR_WEIGHT>
382.4919

> <EXACT_MASS>
382.118255707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48819730904507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium (5R,9S,11R,12S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.8102601686666673

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.065122112807494

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30602144757792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2083806296709927

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
100.1996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium (5R,9S,11R,12S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010124

> <GENERIC_NAME>
Potassium gibberellate

$$$$