Mrv1572004261601352D          

 28 32  0  0  0  0            999 V2000
    3.1630    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    3.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    1.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3420    2.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3916    2.2445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4252    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    2.9873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9969    2.0934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3072    1.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2110    1.3063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3153    3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    3.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    3.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    2.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    2.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    2.2485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  1  0  0  0
 16  4  1  0  0  0  0
 16  9  1  1  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  6  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 18 24  1  6  0  0  0
 25 15  1  0  0  0  0
 19 25  1  1  0  0  0
 11 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM030545

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC[C@@]3(O)C[C@@]1(CC3=C)[C@]([H])(C(O)=O)[C@@]1([H])[C@@]3(CO)C=CC[C@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/t11-,12-,13-,16-,17+,18+,19-/m0/s1

> <INCHI_KEY>
UPCTWJNMQCQZPT-GQILSHRHSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,8R,9R,10S,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.010861725999999336

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.820322935721684

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163478076231644

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049282663722779

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.98269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,8R,9R,10S,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A22

> <CAS>
18450-94-7

$$$$