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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:10:41 UTC

Update Date

2021-09-24 09:10:41 UTC

HMDB ID

HMDB0304358

Secondary Accession Numbers

None

Metabolite Identification

Common Name

gibberellin A12-aldehyde

Description

Gibberellin a12-aldehyde is a member of the class of compounds known as c20-gibberellins. C20-gibberellins are gibberellins with carboxy groups in positions 7 and 18 and some also in 20, while others have an aldehyde group in the latter position. Gibberellin a12-aldehyde is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a12-aldehyde can be found in a number of food items such as custard apple, yellow bell pepper, giant butterbur, and java plum, which makes gibberellin a12-aldehyde a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517142D          

 27 30  0  0  1  0            999 V2000
   -0.6002    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2360    2.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1359    0.8324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0046    1.8642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3232    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7476    2.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6465    1.5733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2852    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    2.6107    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    2.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 12  1  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  1  0  0  0
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 18  2  1  6  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  1  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  6  0  0  0
 20  9  1  0  0  0  0
 20 10  1  6  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  2  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  6  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
M  CHG  1  23  -1
M  END

HMDB0304358
     RDKit          3D
gibberellin A12-aldehyde
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.3249   -0.2513    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.3349    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.0325    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.4733   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2051   -0.4927   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.2715   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9353    1.7166   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.8798   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.9288    0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7188    0.9259    0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2177    1.5673   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.6183    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.3616    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.0113    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.8302    0.0838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6380   -2.2957    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.7536   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -0.0805   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.3807   -2.3720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0315   -0.5198    0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0594   -1.2472   -0.6436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1620   -2.6381   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -3.5789   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.2764    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.7171    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -2.1168    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -0.6312    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.5400   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -0.0615   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    0.1104   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    2.2769   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    2.1520    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.7648   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.9562   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    1.2007    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    0.9867   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    2.5320   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    1.9482   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    2.7134    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.3048    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    2.0967    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.6619    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.5648    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    0.0437    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -2.4816    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -2.4660    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -2.9405   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.7691    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.2382   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -2.8470    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  6  2  1  0
 20 10  1  0
  9  4  1  0
 21  4  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 20 48  1  1
 21 49  1  6
 22 50  1  0
M  CHG  1  19  -1
M  END


  Mrv1533007131517142D          

 27 30  0  0  1  0            999 V2000
   -0.6002    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2360    2.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1359    0.8324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0046    1.8642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3232    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7476    2.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6465    1.5733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2852    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    2.6107    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    2.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 12  1  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  1  0  0  0
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 18  2  1  6  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  1  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  6  0  0  0
 20  9  1  0  0  0  0
 20 10  1  6  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  2  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  6  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
HMDB0304358

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)[C@@]1([H])[C@]3([H])C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1

> <INCHI_KEY>
ZCTUNYRXJKLWPY-LLCOKINKSA-M

> <FORMULA>
C20H27O3

> <MOLECULAR_WEIGHT>
315.434

> <EXACT_MASS>
315.196568309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.939461049499634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-4-carboxylate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.4273903603333338

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.017706011044307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61719932603328

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041050560068249

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
98.91419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gibberellin A12 aldehyde(1-)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304358
     RDKit          3D
gibberellin A12-aldehyde
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.3249   -0.2513    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.3349    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.0325    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.4733   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2051   -0.4927   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.2715   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9353    1.7166   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.8798   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.9288    0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7188    0.9259    0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2177    1.5673   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.6183    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.3616    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.0113    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.8302    0.0838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6380   -2.2957    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.7536   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -0.0805   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.3807   -2.3720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0315   -0.5198    0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0594   -1.2472   -0.6436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1620   -2.6381   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -3.5789   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.2764    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.7171    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -2.1168    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -0.6312    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.5400   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -0.0615   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    0.1104   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    2.2769   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    2.1520    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.7648   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.9562   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    1.2007    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    0.9867   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    2.5320   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    1.9482   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    2.7134    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.3048    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    2.0967    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.6619    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.5648    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    0.0437    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -2.4816    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -2.4660    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -2.9405   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.7691    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.2382   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -2.8470    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  6  2  1  0
 20 10  1  0
  9  4  1  0
 21  4  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 20 48  1  1
 21 49  1  6
 22 50  1  0
M  CHG  1  19  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.120   3.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.231   0.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.096   5.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.155   1.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.752  -0.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.346   0.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.768   1.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.269   3.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.657   3.839   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.051   2.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.861   5.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.353   2.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.886   1.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.174   4.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.987   1.554   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.609   3.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.070   5.252   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.495   1.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.996   4.149   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.073   2.937   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.399   6.068   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.652   6.734   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.563   4.873   0.000  0.00  0.00           O-1
HETATM   24  H   UNK     0      -0.499   0.664   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.361   5.058   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.453   1.418   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.882   2.613   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    7    8                                                       
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7    4   18                                                       
CONECT    8    4   19                                                       
CONECT    9   12   20                                                       
CONECT   10   13   20                                                       
CONECT   11   14   21                                                       
CONECT   12    1    9   13                                                  
CONECT   13    5   10   12   24                                             
CONECT   14   11   16   20   25                                             
CONECT   15    6   18   20   26                                             
CONECT   16   14   18   19   27                                             
CONECT   17   19   22   23                                                  
CONECT   18    2    7   15   16                                             
CONECT   19    3    8   16   17                                             
CONECT   20    9   10   14   15                                             
CONECT   21   11                                                            
CONECT   22   17                                                            
CONECT   23   17                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0304358
HETATM    1  C1  UNL     1       4.325  -0.251   1.442  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.327  -0.335   0.583  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.000  -1.032   0.792  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.205  -0.473  -0.354  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.205  -0.493  -1.461  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.353   0.271  -0.786  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.935   1.717  -0.747  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.418   1.880  -0.911  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.779   0.929   0.044  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.719   0.926   0.046  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.218   1.567  -1.196  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.323   1.618   1.245  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.779   1.362   1.305  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.245  -0.011   1.062  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.455  -0.830   0.084  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.638  -2.296   0.531  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.033  -0.754  -1.254  1.00  0.00           C  
HETATM   18  O1  UNL     1      -4.078  -0.081  -1.433  1.00  0.00           O  
HETATM   19  O2  UNL     1      -2.506  -1.381  -2.372  1.00  0.00           O1-
HETATM   20  C18 UNL     1      -1.032  -0.520   0.223  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.059  -1.247  -0.644  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.162  -2.638  -0.137  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.319  -3.579  -0.902  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.226   0.276   1.175  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.230  -0.717   2.415  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.113  -2.117   0.783  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.616  -0.631   1.761  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.577  -1.540  -1.550  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.898  -0.062  -2.407  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.307   0.110  -1.304  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.415   2.277  -1.553  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.173   2.152   0.254  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.125   1.765  -1.962  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.229   2.956  -0.624  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.113   1.201   1.065  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.049   0.987  -2.102  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.639   2.532  -1.319  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.274   1.948  -1.100  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.158   2.713   1.156  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.770   1.305   2.161  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.320   2.097   0.640  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.125   1.662   2.341  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.374  -0.565   2.031  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.295   0.044   0.647  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.113  -2.482   1.488  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.743  -2.466   0.618  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.281  -2.940  -0.274  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.741  -0.769   1.288  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.272  -1.238  -1.709  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.189  -2.847   0.917  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3    6
CONECT    3    4   26   27
CONECT    4    5    9   21
CONECT    5    6   28   29
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   12   20
CONECT   11   36   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   17   20
CONECT   16   45   46   47
CONECT   17   18   18   19
CONECT   20   21   48
CONECT   21   22   49
CONECT   22   23   23   50
END

HMDB0304358
     RDKit          3D
gibberellin A12-aldehyde
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.3249   -0.2513    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.3349    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.0325    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.4733   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2051   -0.4927   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.2715   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9353    1.7166   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.8798   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.9288    0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7188    0.9259    0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2177    1.5673   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.6183    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.3616    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.0113    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.8302    0.0838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6380   -2.2957    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.7536   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -0.0805   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.3807   -2.3720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0315   -0.5198    0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0594   -1.2472   -0.6436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1620   -2.6381   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -3.5789   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.2764    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.7171    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -2.1168    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -0.6312    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.5400   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -0.0615   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    0.1104   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    2.2769   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    2.1520    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.7648   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.9562   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    1.2007    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    0.9867   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    2.5320   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    1.9482   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    2.7134    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    1.3048    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    2.0967    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.6619    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.5648    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    0.0437    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -2.4816    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -2.4660    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -2.9405   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.7691    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.2382   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -2.8470    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  6  2  1  0
 20 10  1  0
  9  4  1  0
 21  4  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 20 48  1  1
 21 49  1  6
 22 50  1  0
M  CHG  1  19  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1alpha,4Aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate	ChEBI
Gibberellin a12 aldehyde	ChEBI
(1a,4Aalpha,4bbeta,10b)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate	Generator
(1a,4Aalpha,4bbeta,10b)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid	Generator
(1alpha,4Aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid	Generator
(1Α,4aalpha,4bbeta,10β)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate	Generator
(1Α,4aalpha,4bbeta,10β)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₇O₃

Average Molecular Weight

315.434

Monoisotopic Molecular Weight

315.196568309

IUPAC Name

(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-4-carboxylate

Traditional Name

gibberellin A12 aldehyde(1-)

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)[C@@]1([H])[C@]3([H])C=O

InChI Identifier

InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1

InChI Key

ZCTUNYRXJKLWPY-LLCOKINKSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c20-gibberellins. These are gibberellins with carboxy groups in positions 7 and 18 and some also in 20, while others have an aldehyde group in the latter position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C20-gibberellins

Alternative Parents

Substituents

Gibberellane diterpenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

gibberellin carboxylic acid anion (CHEBI:57432 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304358)

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	2.82	ALOGPS
logP	3.43	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.91 m³·mol⁻¹	ChemAxon
Polarizability	34.94 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]+	176.371	32859911
AllCCS	[M+H-H2O]+	173.508	32859911
AllCCS	[M+Na]+	179.777	32859911
AllCCS	[M+NH4]+	179.018	32859911
AllCCS	[M-H]-	180.691	32859911
AllCCS	[M+Na-2H]-	180.643	32859911
AllCCS	[M+HCOO]-	180.726	32859911
DeepCCS	[M-2H]-	193.75	30932474
DeepCCS	[M+Na]+	168.487	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	19.1222 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2735.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	563.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	239.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	252.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	532.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	703.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	950.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1514.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	515.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1691.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	531.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	484.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	413.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	588.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	20.6 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gibberellin A12-aldehyde,1TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C3=CO[Si](C)(C)C	2419.2	Semi standard non polar	33892256
gibberellin A12-aldehyde,1TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C3=CO[Si](C)(C)C	2362.4	Standard non polar	33892256
gibberellin A12-aldehyde,1TMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C3=CO[Si](C)(C)C	2875.4	Standard polar	33892256
gibberellin A12-aldehyde,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C3=CO[Si](C)(C)C(C)(C)C	2657.2	Semi standard non polar	33892256
gibberellin A12-aldehyde,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C3=CO[Si](C)(C)C(C)(C)C	2587.1	Standard non polar	33892256
gibberellin A12-aldehyde,1TBDMS,isomer #1	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C3=CO[Si](C)(C)C(C)(C)C	3034.2	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 A12-aldehyde 10V, Negative-QTOF	splash10-01b9-0098000000-9b2da97cce50b41f10c7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A12-aldehyde 20V, Negative-QTOF	splash10-00dl-0091000000-0d642d7bfb7835389959	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A12-aldehyde 40V, Negative-QTOF	splash10-0006-1090000000-1b0de8ad5c7e7de4f3f7	2019-02-23	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

FDB030867

KNApSAcK ID

Not Available

Chemspider ID

26330784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

57432

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 A12-aldehyde (HMDB0304358)

MOL for HMDB0304358 (gibberellin A12-aldehyde)

3D MOL for HMDB0304358 (gibberellin A12-aldehyde)

3D SDF for HMDB0304358 (gibberellin A12-aldehyde)

3D-SDF for HMDB0304358 (gibberellin A12-aldehyde)

PDB for HMDB0304358 (gibberellin A12-aldehyde)

3D PDB for HMDB0304358 (gibberellin A12-aldehyde)

SMILES for HMDB0304358 (gibberellin A12-aldehyde)

INCHI for HMDB0304358 (gibberellin A12-aldehyde)

Structure for HMDB0304358 (gibberellin A12-aldehyde)

3D Structure for HMDB0304358 (gibberellin A12-aldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra