Mrv1652310011601052D          

 29 33  0  0  1  0            999 V2000
    3.2160    2.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    3.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    1.3439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6474    2.5887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3430    2.6784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4028    2.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6385    3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    3.0732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9802    2.1162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2693    1.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2522    1.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4430    2.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    4.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    3.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    1.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    3.4082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    2.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  6  0  0  0
 16  2  1  1  0  0  0
 16 11  1  0  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  1  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 11 20  1  6  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  1  0  0  0
 25 15  1  0  0  0  0
 19 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  1  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0003559

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1

> <INCHI_KEY>
IXORZMNAPKEEDV-SNTJWBGVSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
73.63921291580317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.3509132836666674

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.06512209173422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163467082979854

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049344149234976

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.41549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003559

> <GENERIC_NAME>
Gibberellin A3

> <SYNONYMS>
2b-Hydroxygibberellin 1; Berelex; Brellin; GA3; Gib-Sol; Gib-Tabs; Gibb-tabs; Gibberelate; Gibberelic acid; Gibberelin; Gibberellate; Gibberellic acid; Gibberellin; Gibberellin 1; Gibberellin X; Gibberellins; Gibberellinsaeure; Gibberillate; Gibberillic acid

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