NP-MRD: Showing NP-Card for gibberellin a51-catabolite (NP0166531)

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Record Information

Version

2.0

Created at

2022-09-03 01:55:58 UTC

Updated at

2022-09-03 01:55:58 UTC

NP-MRD ID

NP0166531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gibberellin a51-catabolite

Description

Gibberellin A51-catabolite belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. Thus, gibberellin a51-catabolite is considered to be an isoprenoid lipid molecule. gibberellin a51-catabolite is found in Trypanosoma brucei. Gibberellin A51-catabolite is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304232017212D          

 26 29  0  0  1  0            999 V2000
   12.8317   -4.0467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8390   -4.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1248   -3.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5548   -3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5474   -4.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   -4.8735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6063   -5.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1285   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5548   -2.8188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2538   -3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037   -5.2864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3845   -4.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026   -6.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037   -3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354   -2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473   -3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9884   -4.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2826   -5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294   -5.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9884   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4675   -5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6962   -6.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1211   -4.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9895   -5.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2694   -3.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  6  0  0  0
 12 20  1  1  0  0  0
 15 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  1  0  0  0
 10 16  1  0  0  0  0
 18 21  1  0  0  0  0
  3 24  1  1  0  0  0
  6 25  1  1  0  0  0
  1  2  1  0  0  0  0
 21 26  2  0  0  0  0
  1  3  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.6798   -1.5941   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.0732   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -1.6185    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -0.2869    0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0532    0.2663    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    0.1008    0.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3289    1.3459   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    1.7980   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    0.6007   -0.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4062    1.0156   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    2.1091   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    2.1858   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    2.8612   -1.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    1.3523    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.0619   -0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9502   -0.2306   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -1.0167    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -0.6146    1.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -2.3823    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.2236   -0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3712   -0.3636    1.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7003   -1.5582    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -2.6571    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -1.5447    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -2.4578   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -1.1628   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -2.1040    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -2.2474   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.4509    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    1.2909    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -0.0075    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    2.1360    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    1.1012   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    2.3565   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    2.5284    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.0703   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    2.9555   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    1.3267   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    1.7055    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    0.3094   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.1904   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730   -1.2940   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -2.8006   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -1.0902   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923    0.5390    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -1.3041    3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  6
  3  2  1  0
  2  1  2  3
  4 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 21 20  1  0
 20 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 17 19  1  0
 17 18  2  0
  4  9  1  0
 15 20  1  0
 10  9  1  0
  2  6  1  0
  9 36  1  6
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 31  1  1
  5 29  1  0
  5 30  1  0
  3 27  1  0
  3 28  1  0
  1 25  1  0
  1 26  1  0
 21 45  1  1
 24 46  1  0
 20 44  1  6
 11 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
M  END


  Mrv1652304232017212D          

 26 29  0  0  1  0            999 V2000
   12.8317   -4.0467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8390   -4.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1248   -3.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5548   -3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5474   -4.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   -4.8735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6063   -5.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1285   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5548   -2.8188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2538   -3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037   -5.2864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3845   -4.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026   -6.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7037   -3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354   -2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473   -3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9884   -4.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2826   -5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294   -5.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9884   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4675   -5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6962   -6.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1211   -4.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9895   -5.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2694   -3.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  6  0  0  0
 12 20  1  1  0  0  0
 15 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  1  0  0  0
 10 16  1  0  0  0  0
 18 21  1  0  0  0  0
  3 24  1  1  0  0  0
  6 25  1  1  0  0  0
  1  2  1  0  0  0  0
 21 26  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1

> <INCHI_KEY>
JBJGOHHQQSPYTO-BLMVKCSQSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.38

> <EXACT_MASS>
330.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.047376212828944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.0609074323333347

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.620741967140609

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9439184175642423

> <JCHEM_PKA_STRONGEST_BASIC>
-5.107037673440987

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
85.99549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-20         0                                  
HETATM    1  C   UNK     0      23.952  -7.554   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.966  -9.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.633  -6.783   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.302  -6.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.288  -8.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.313  -9.097   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.398  -9.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.313  -7.554   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.640  -5.255   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.302  -5.262   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.607  -6.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.980  -9.868   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.851  -9.077   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      25.392 -11.599   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.980  -6.783   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.959  -4.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.088  -5.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.645  -9.097   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.194 -11.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.588 -11.123   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.645  -7.554   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.673 -11.174   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.966 -12.516   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      22.626  -8.319   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      22.380 -10.565   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      17.303  -6.772   0.000  0.00  0.00           O+0
CONECT    1    4    5    2    3                                             
CONECT    2    6    7    1                                                  
CONECT    3    8    9   24    1                                             
CONECT    4    1   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12    8   25                                             
CONECT    7    2   13   14                                                  
CONECT    8    3   15    6                                                  
CONECT    9    3   16                                                       
CONECT   10    4   11   16                                                  
CONECT   11    5   17   10                                                  
CONECT   12    6   18   19   20                                             
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    8   21                                                       
CONECT   16    9   10                                                       
CONECT   17   11                                                            
CONECT   18   12   21                                                       
CONECT   19   12   22   23                                                  
CONECT   20   12                                                            
CONECT   21   15   18   26                                                  
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24    3                                                            
CONECT   25    6                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₅

Average Mass

330.3800 Da

Monoisotopic Mass

330.14672 Da

IUPAC Name

(1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid

Traditional Name

(1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C(O)=O

InChI Identifier

InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1

InChI Key

JBJGOHHQQSPYTO-BLMVKCSQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Cyclohexenone
Dicarboxylic acid or derivatives
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

enone (CHEBI:29600 )
dicarboxylic acid (CHEBI:29600 )
tetracyclic diterpenoid (CHEBI:29600 )
Gibberellins (C11854 )
Gibberellins (LMPR0104170011 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.2	ALOGPS
logP	2.06	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86 m³·mol⁻¹	ChemAxon
Polarizability	34.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

391661

KEGG Compound ID

C11854

BioCyc ID

CPD-498

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443447

PDB ID

Not Available

ChEBI ID

29600

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for gibberellin a51-catabolite (NP0166531)

MOL for NP0166531 (gibberellin a51-catabolite)

3D MOL for NP0166531 (gibberellin a51-catabolite)

3D SDF for NP0166531 (gibberellin a51-catabolite)

3D-SDF for NP0166531 (gibberellin a51-catabolite)

PDB for NP0166531 (gibberellin a51-catabolite)

3D PDB for NP0166531 (gibberellin a51-catabolite)

SMILES for NP0166531 (gibberellin a51-catabolite)

INCHI for NP0166531 (gibberellin a51-catabolite)

Structure for NP0166531 (gibberellin a51-catabolite)

3D Structure for NP0166531 (gibberellin a51-catabolite)