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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:12:40 UTC

Update Date

2021-09-24 09:12:41 UTC

HMDB ID

HMDB0304362

Secondary Accession Numbers

None

Metabolite Identification

Common Name

gibberellin A36

Description

Gibberellin a36 is a member of the class of compounds known as c20-gibberellin 6-carboxylic acids. C20-gibberellin 6-carboxylic acids are c20-gibberellins with a carboxyl group at the 6-position. Gibberellin a36 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a36 can be found in a number of food items such as pineapple, durian, vanilla, and sorrel, which makes gibberellin a36 a potential biomarker for the consumption of these food products.

Structure

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

  Mrv1533004161508242D          

 26 29  0  0  0  0            999 V2000
    4.0460    2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    2.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    2.9890    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0304362
     RDKit          3D
gibberellin A36
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.6808    1.0579    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    0.7756    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    1.3264    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    0.4556   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    0.2944   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.1436   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.5457   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -1.9831   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.8890    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.1060   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -1.7061   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -1.1729   -2.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -1.9157    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.6591    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -0.8608    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688   -0.5967    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.5035    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.3195    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    1.1289   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    1.4909   -2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    1.3560   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    0.3099    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    1.0833   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    2.5083   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    3.4659   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.7558    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    1.7282    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    0.6138    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.3513    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    1.2712    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.5183   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.2618   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -0.0151   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -1.7144    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -2.2480   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -2.3055   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -2.8561    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.8360    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -2.7900   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -1.6551    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -3.0000    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.1039    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.6159    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.4424   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -1.3101    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    0.9756    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.1924    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    2.3802    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    1.8585   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    0.5620    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.9750   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    2.9876    1.7457 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 22 10  1  0
  9  4  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
M  END

  Mrv1533004161508242D          

 26 29  0  0  0  0            999 V2000
    4.0460    2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    2.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    2.9890    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304362

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C2C(C(O)=O)C34CC(CCC3C2(CCC1O)C=O)C(=C)C4)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
JZBLVVPDEDCVQA-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.422

> <EXACT_MASS>
362.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17867830318939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.3882718923333344

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.592553504633369

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920608162359104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0387693195355956

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
91.30979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304362
     RDKit          3D
gibberellin A36
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.6808    1.0579    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    0.7756    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    1.3264    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    0.4556   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    0.2944   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.1436   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.5457   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -1.9831   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.8890    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.1060   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -1.7061   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -1.1729   -2.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -1.9157    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.6591    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -0.8608    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688   -0.5967    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.5035    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.3195    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    1.1289   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    1.4909   -2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    1.3560   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    0.3099    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    1.0833   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    2.5083   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    3.4659   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.7558    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    1.7282    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    0.6138    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.3513    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    1.2712    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.5183   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.2618   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -0.0151   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -1.7144    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -2.2480   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -2.3055   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -2.8561    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.8360    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -2.7900   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -1.6551    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -3.0000    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.1039    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.6159    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.4424   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -1.3101    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    0.9756    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.1924    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    2.3802    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    1.8585   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    0.5620    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.9750   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    2.9876    1.7457 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 22 10  1  0
  9  4  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       7.552   4.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.454   2.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.728   2.128   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.114   2.800   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.616   0.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.230  -0.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.956   0.786   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.691  -0.731   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.872  -1.719   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.449   0.401   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.810  -1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.216  -1.174   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.348   0.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.513   0.941   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.534   1.783   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.117   2.683   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.814   1.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.340   2.144   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.633   2.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.068   2.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.322   4.433   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.472   5.457   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.860   4.917   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.527   4.098   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.020   3.721   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.107   5.580   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20   24                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   20                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16   19                                             
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19    2    7                                                  
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0304362
HETATM    1  C1  UNL     1      -4.681   1.058   0.830  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.584   0.776   0.161  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.207   1.326   0.448  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.337   0.456  -0.395  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.183   0.294  -1.644  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.509  -0.144  -1.007  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.350  -1.546  -0.499  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.899  -1.983  -0.413  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.073  -0.889   0.189  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.419  -1.106  -0.025  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.740  -1.706  -1.316  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.808  -1.173  -2.386  1.00  0.00           O  
HETATM   13  C12 UNL     1       0.949  -1.916   1.147  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.419  -1.659   1.362  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.051  -0.861   0.261  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.369  -0.597   0.638  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.366   0.504   0.083  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.863   1.320   1.293  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.951   1.129  -1.090  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.360   1.491  -2.129  1.00  0.00           O  
HETATM   21  O4  UNL     1       4.322   1.356  -1.069  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.925   0.310   0.165  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.021   1.083  -0.716  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.037   2.508  -0.266  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.225   3.466  -1.055  1.00  0.00           O  
HETATM   26  O6  UNL     1      -0.166   2.756   1.082  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.643   1.728   1.655  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.619   0.614   0.549  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.213   2.351   0.028  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.031   1.271   1.521  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.860  -0.518  -2.293  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.330   1.262  -2.143  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.352  -0.015  -1.710  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.815  -1.714   0.493  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.833  -2.248  -1.226  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.489  -2.305  -1.383  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.859  -2.856   0.293  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.211  -0.836   1.300  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.949  -2.790  -1.314  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.353  -1.655   2.034  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.774  -3.000   0.934  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.591  -1.104   2.309  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.942  -2.616   1.434  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.092  -1.442  -0.657  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.981  -1.310   0.286  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.851   0.976   1.620  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.113   1.192   2.089  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.841   2.380   0.977  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.666   1.859  -0.243  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.597   0.562   1.225  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.135   0.975  -1.790  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.533   2.988   1.746  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    6
CONECT    3    4   29   30
CONECT    4    5    9   23
CONECT    5    6   31   32
CONECT    6    7   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38
CONECT   10   11   13   22
CONECT   11   12   12   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   17   44
CONECT   16   45
CONECT   17   18   19   22
CONECT   18   46   47   48
CONECT   19   20   20   21
CONECT   21   49
CONECT   22   23   50
CONECT   23   24   51
CONECT   24   25   25   26
CONECT   26   52
END

HMDB0304362
     RDKit          3D
gibberellin A36
 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.6808    1.0579    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    0.7756    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    1.3264    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    0.4556   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    0.2944   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.1436   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.5457   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -1.9831   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.8890    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.1060   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -1.7061   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -1.1729   -2.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -1.9157    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.6591    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -0.8608    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688   -0.5967    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.5035    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.3195    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    1.1289   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    1.4909   -2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    1.3560   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    0.3099    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    1.0833   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    2.5083   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    3.4659   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.7558    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    1.7282    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194    0.6138    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.3513    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    1.2712    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.5183   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.2618   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -0.0151   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -1.7144    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -2.2480   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -2.3055   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -2.8561    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.8360    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -2.7900   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -1.6551    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -3.0000    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.1039    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.6159    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.4424   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -1.3101    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    0.9756    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.1924    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    2.3802    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    1.8585   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    0.5620    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.9750   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    2.9876    1.7457 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6  2  1  0
 22 10  1  0
  9  4  1  0
 23  4  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₆

Average Molecular Weight

362.422

Monoisotopic Molecular Weight

362.172938557

IUPAC Name

8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

Traditional Name

8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C2C(C(O)=O)C34CC(CCC3C2(CCC1O)C=O)C(=C)C4)C(O)=O

InChI Identifier

InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)

InChI Key

JZBLVVPDEDCVQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-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

C20-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

Gibberellane-6-carboxylic acid
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Aldehyde
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304362)

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

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Gibberellin Biosynthesis I (Early C-3 Hydroxylation) (PathBank: SMP0012069)
Gibberellin Biosynthesis III (Non C-3, Non C-13 Hydroxylation) (PathBank: SMP0012071)

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	1.5	ALOGPS
logP	1.39	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-3	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	3	ChemAxon
Refractivity	91.31 m³·mol⁻¹	ChemAxon
Polarizability	37.18 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]+	183.555	32859911
AllCCS	[M+H-H2O]+	180.971	32859911
AllCCS	[M+Na]+	186.618	32859911
AllCCS	[M+NH4]+	185.936	32859911
AllCCS	[M-H]-	186.951	32859911
AllCCS	[M+Na-2H]-	186.936	32859911
AllCCS	[M+HCOO]-	187.06	32859911
DeepCCS	[M-2H]-	215.285	30932474
DeepCCS	[M+Na]+	190.987	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 10V, Positive-QTOF	splash10-0002-0019000000-206a011113956bc0baa2	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 20V, Positive-QTOF	splash10-002b-0449000000-cff8a7e660e821e3af4b	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 40V, Positive-QTOF	splash10-00mk-0593000000-0da15758c0db5b5eae5f	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 10V, Negative-QTOF	splash10-03xr-0029000000-ec90f231879966cb9ed8	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 20V, Negative-QTOF	splash10-01ba-0079000000-cc5524e65becd8811875	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 40V, Negative-QTOF	splash10-00di-1294000000-0ac1f534283ee4997ca6	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 10V, Positive-QTOF	splash10-03xs-0019000000-a6713e9721ada5cfaac5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 20V, Positive-QTOF	splash10-000i-0095000000-47e65372c9f74d96663c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 40V, Positive-QTOF	splash10-0fia-0921000000-9302b81c425beb778647	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 10V, Negative-QTOF	splash10-03di-0009000000-1eabffe5ea491c2ce507	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 20V, Negative-QTOF	splash10-02g9-0096000000-50dfdfeff7a1ef877003	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gibberellin A36 40V, Negative-QTOF	splash10-0a6u-9422000000-d315a138706d9768f940	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

FDB030871

KNApSAcK ID

Not Available

Chemspider ID

24808083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14605565

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 A36 (HMDB0304362)

MOL for HMDB0304362 (gibberellin A36)

3D MOL for HMDB0304362 (gibberellin A36)

3D SDF for HMDB0304362 (gibberellin A36)

3D-SDF for HMDB0304362 (gibberellin A36)

PDB for HMDB0304362 (gibberellin A36)

3D PDB for HMDB0304362 (gibberellin A36)

SMILES for HMDB0304362 (gibberellin A36)

INCHI for HMDB0304362 (gibberellin A36)

Structure for HMDB0304362 (gibberellin A36)

3D Structure for HMDB0304362 (gibberellin A36)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra