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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:11:49 UTC

Update Date

2021-09-24 09:11:49 UTC

HMDB ID

HMDB0304360

Secondary Accession Numbers

None

Metabolite Identification

Common Name

gibberellin A29-catabolite

Description

Gibberellin a29-catabolite is a member of the class of compounds known as c19-gibberellin 6-carboxylic acids. C19-gibberellin 6-carboxylic acids are c19-gibberellins with a carboxyl group at the 6-position. Gibberellin a29-catabolite is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a29-catabolite can be found in a number of food items such as mentha (mint), kiwi, lemon verbena, and persimmon, which makes gibberellin a29-catabolite a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004251516462D          

 25 28  0  0  0  0            999 V2000
    3.9836    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -1.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0304360
     RDKit          3D
gibberellin A29-catabolite
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.2932    1.6571    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    1.1182    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.2387    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    0.4845    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.5579   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.2869   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.6732   -1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -1.1853   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -1.8205   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.9730    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.3072    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.3288    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.3817    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.4534    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -1.0288    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.2523   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -1.1411   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.0145   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.2737   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.9306    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -0.2022   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.9517    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    2.2630   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    2.4916   -1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    3.3727    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.2550    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    1.5151    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    2.2590    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.6374    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.2166   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.5760   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.0990   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.6882   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -1.3472    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -2.1548   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.7676    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -1.0679    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.0847    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -0.5131    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.0815    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.3607   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -2.0403   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.5566   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    2.2094    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.3481   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.0522    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    3.5818    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 21 11  1  0
 10  4  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END

  Mrv1533004251516462D          

 25 28  0  0  0  0            999 V2000
    3.9836    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -1.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304360

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CC(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
CFYSKMXAQIWPNE-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.04389222981591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9016076673333342

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.523645391727124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.851095940970988

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8756654406398049

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
87.52359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304360
     RDKit          3D
gibberellin A29-catabolite
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.2932    1.6571    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    1.1182    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.2387    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    0.4845    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.5579   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.2869   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.6732   -1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -1.1853   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -1.8205   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.9730    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.3072    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.3288    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.3817    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.4534    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -1.0288    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.2523   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -1.1411   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.0145   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.2737   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.9306    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -0.2022   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.9517    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    2.2630   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    2.4916   -1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    3.3727    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.2550    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    1.5151    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    2.2590    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.6374    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.2166   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.5760   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.0990   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.6882   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -1.3472    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -2.1548   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.7676    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -1.0679    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.0847    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -0.5131    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.0815    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.3607   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -2.0403   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.5566   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    2.2094    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.3481   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.0522    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    3.5818    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 21 11  1  0
 10  4  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.436   2.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.349   1.219   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.631   0.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.532  -1.172   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.814  -2.025   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.152  -1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.870  -1.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.969   0.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.519   1.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.434  -0.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.352  -1.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.652  -2.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.044  -2.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.159  -1.561   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.329  -0.880   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.724   0.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.281   0.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.084   0.907   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.755  -2.194   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.176   2.597   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.705   3.050   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.305   3.644   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.412   2.333   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.908   1.969   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.978   3.811   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   15   18                                             
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   19                                             
CONECT   15   14   10                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10                                                       
CONECT   19   14                                                            
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0304360
HETATM    1  C1  UNL     1       4.293   1.657   0.996  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.153   1.118   0.591  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.829   1.239   1.262  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.916   0.485   0.353  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.556   0.558  -1.018  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.993   0.287  -0.622  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.852   0.673  -1.646  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.086  -1.185  -0.321  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.717  -1.821  -0.166  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.812  -0.973   0.692  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.620  -1.307   0.568  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.318  -2.329   1.031  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.773  -2.382   0.737  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.328  -3.453   0.516  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.379  -1.029   0.758  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.658  -0.252  -0.369  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.990  -1.141  -1.603  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.355   1.014  -0.602  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.861   1.274  -1.702  1.00  0.00           O  
HETATM   20  O4  UNL     1      -3.449   1.931   0.419  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.202  -0.202  -0.279  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.517   0.952   0.338  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.648   2.263  -0.313  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.115   2.492  -1.445  1.00  0.00           O  
HETATM   25  O6  UNL     1      -0.205   3.373   0.397  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.336   2.255   1.895  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.209   1.515   0.442  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.536   2.259   1.488  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.917   0.637   2.211  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.233  -0.217  -1.715  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.531   1.576  -1.444  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.928  -0.099  -2.256  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.627  -1.688  -1.127  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.640  -1.347   0.633  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.268  -2.155  -1.115  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.898  -2.768   0.423  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.185  -1.068   1.738  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.813  -3.085   1.593  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.292  -0.513   1.726  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.443  -1.082   0.448  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.062  -1.361  -1.639  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.354  -2.040  -1.604  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.724  -0.557  -2.522  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.295   2.209   0.882  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.802  -0.348  -1.349  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.845   1.052   1.387  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.466   3.582   1.335  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    6
CONECT    3    4   28   29
CONECT    4    5   10   22
CONECT    5    6   30   31
CONECT    6    7    8
CONECT    7   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37
CONECT   11   12   12   21
CONECT   12   13   38
CONECT   13   14   14   15
CONECT   15   16   39   40
CONECT   16   17   18   21
CONECT   17   41   42   43
CONECT   18   19   19   20
CONECT   20   44
CONECT   21   22   45
CONECT   22   23   46
CONECT   23   24   24   25
CONECT   25   47
END

HMDB0304360
     RDKit          3D
gibberellin A29-catabolite
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.2932    1.6571    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    1.1182    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.2387    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    0.4845    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.5579   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.2869   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.6732   -1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -1.1853   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -1.8205   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.9730    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.3072    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.3288    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.3817    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.4534    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -1.0288    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.2523   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -1.1411   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.0145   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.2737   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.9306    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -0.2022   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.9517    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    2.2630   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    2.4916   -1.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    3.3727    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.2550    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    1.5151    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    2.2590    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.6374    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.2166   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.5760   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.0990   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.6882   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -1.3472    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -2.1548   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.7676    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -1.0679    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.0847    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -0.5131    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.0815    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.3607   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -2.0403   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.5566   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    2.2094    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.3481   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.0522    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    3.5818    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  6  2  1  0
 21 11  1  0
 10  4  1  0
 22  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₆

Average Molecular Weight

346.379

Monoisotopic Molecular Weight

346.141638428

IUPAC Name

12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

Traditional Name

12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(CC(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)

InChI Key

CFYSKMXAQIWPNE-UHFFFAOYSA-N

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 alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304360)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.94	ALOGPS
logP	0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	87.52 m³·mol⁻¹	ChemAxon
Polarizability	35.04 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	178.803	32859911
AllCCS	[M+H-H2O]+	176.012	32859911
AllCCS	[M+Na]+	182.119	32859911
AllCCS	[M+NH4]+	181.38	32859911
AllCCS	[M-H]-	183.264	32859911
AllCCS	[M+Na-2H]-	183.044	32859911
AllCCS	[M+HCOO]-	182.941	32859911
DeepCCS	[M-2H]-	214.054	30932474
DeepCCS	[M+Na]+	190.344	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gibberellin A29-catabolite,4TMS,isomer #1	C=C1CC23CC1(O[Si](C)(C)C)CCC2C1=CC(O[Si](C)(C)C)=CC(C)(C(=O)O[Si](C)(C)C)C1C3C(=O)O[Si](C)(C)C	2700.0	Semi standard non polar	33892256
gibberellin A29-catabolite,4TMS,isomer #1	C=C1CC23CC1(O[Si](C)(C)C)CCC2C1=CC(O[Si](C)(C)C)=CC(C)(C(=O)O[Si](C)(C)C)C1C3C(=O)O[Si](C)(C)C	2870.9	Standard non polar	33892256
gibberellin A29-catabolite,4TMS,isomer #1	C=C1CC23CC1(O[Si](C)(C)C)CCC2C1=CC(O[Si](C)(C)C)=CC(C)(C(=O)O[Si](C)(C)C)C1C3C(=O)O[Si](C)(C)C	3217.1	Standard polar	33892256
gibberellin A29-catabolite,4TBDMS,isomer #1	C=C1CC23CC1(O[Si](C)(C)C(C)(C)C)CCC2C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C(=O)O[Si](C)(C)C(C)(C)C)C1C3C(=O)O[Si](C)(C)C(C)(C)C	3558.3	Semi standard non polar	33892256
gibberellin A29-catabolite,4TBDMS,isomer #1	C=C1CC23CC1(O[Si](C)(C)C(C)(C)C)CCC2C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C(=O)O[Si](C)(C)C(C)(C)C)C1C3C(=O)O[Si](C)(C)C(C)(C)C	3652.6	Standard non polar	33892256
gibberellin A29-catabolite,4TBDMS,isomer #1	C=C1CC23CC1(O[Si](C)(C)C(C)(C)C)CCC2C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C(=O)O[Si](C)(C)C(C)(C)C)C1C3C(=O)O[Si](C)(C)C(C)(C)C	3484.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 10V, Positive-QTOF	splash10-004i-0029000000-fad51e50081a3d4ffe62	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 20V, Positive-QTOF	splash10-01si-0079000000-01f5ee8f5fcd6d82bd11	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 40V, Positive-QTOF	splash10-0540-0290000000-e5675ed4e5f157d67fd1	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 10V, Negative-QTOF	splash10-0f6t-0029000000-4887f609a2d65a6fbbf0	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 20V, Negative-QTOF	splash10-0zgj-0089000000-c1072936f320134968c1	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 40V, Negative-QTOF	splash10-0a59-2092000000-2377a2d17069414c062f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 10V, Positive-QTOF	splash10-0002-0009000000-d546395632f87177ff07	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 20V, Positive-QTOF	splash10-0f6t-0059000000-7d7567dc2255024b9a8a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 40V, Positive-QTOF	splash10-0pvi-0279000000-49367933d8bed2c7988a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 10V, Negative-QTOF	splash10-0f8a-0069000000-1559d406a1ea71e94c64	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 20V, Negative-QTOF	splash10-0a4i-0093000000-970b5b3b714637adc842	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A29-catabolite 40V, Negative-QTOF	splash10-000j-1092000000-86ea502e2bac1d7d4d2d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030869

KNApSAcK ID

Not Available

Chemspider ID

24808185

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74427796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for gibberellin A29-catabolite (HMDB0304360)

MOL for HMDB0304360 (gibberellin A29-catabolite)

3D MOL for HMDB0304360 (gibberellin A29-catabolite)

3D SDF for HMDB0304360 (gibberellin A29-catabolite)

3D-SDF for HMDB0304360 (gibberellin A29-catabolite)

PDB for HMDB0304360 (gibberellin A29-catabolite)

3D PDB for HMDB0304360 (gibberellin A29-catabolite)

SMILES for HMDB0304360 (gibberellin A29-catabolite)

INCHI for HMDB0304360 (gibberellin A29-catabolite)

Structure for HMDB0304360 (gibberellin A29-catabolite)

3D Structure for HMDB0304360 (gibberellin A29-catabolite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra