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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:03:07 UTC

Update Date

2021-09-24 02:03:07 UTC

HMDB ID

HMDB0303458

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gibberellin A29

Description

Gibberellin a81, also known as 2-epi-gibberellin a29 or ga81, 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 a81 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a81 can be found in a number of food items such as citrus, garden tomato (variety), common pea, and sweet orange, which makes gibberellin a81 a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241211472D          

 25 29  0  0  0  0            999 V2000
   -1.1571   -1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    1.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    2.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

HMDB0303458
     RDKit          3D
Gibberellin A29
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.3729    2.1841   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    1.1140    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.0011    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.2985    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -1.1563    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.2987   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -0.4477    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.5831   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    0.0536   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.4932   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.0062   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.3905   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    0.2647   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.2818   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -0.0079   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.2363    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.1472    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    1.5837    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    2.7050    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.3706   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.6735    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -0.8660    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -0.5240    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    0.4245    3.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -1.2975    3.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.1670   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.1229   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    1.8835    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.8767    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -2.1521    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.1238    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -1.3763    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.6493   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.0411   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.3360   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.1443   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.6127   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.0164   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.4800   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.3628   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    0.4310   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    0.6561   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.0797   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.6634    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -0.8813    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    0.7389    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.6401    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.9928    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -1.4699    4.4789 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  1  0
 12 13  1  0
 13 14  1  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
 20 11  1  0
 10  4  1  0
 21 11  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
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
M  END


  Mrv0541 02241211472D          

 25 29  0  0  0  0            999 V2000
   -1.1571   -1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    1.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    2.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303458

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)CC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
BKBYHSYZKIAJDA-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60800576955347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.1723185543333336

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.12640542362605

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195147073301521

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049278765738004

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
85.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303458
     RDKit          3D
Gibberellin A29
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.3729    2.1841   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    1.1140    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.0011    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.2985    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -1.1563    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.2987   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -0.4477    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.5831   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    0.0536   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.4932   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.0062   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.3905   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    0.2647   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.2818   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -0.0079   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.2363    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.1472    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    1.5837    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    2.7050    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.3706   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.6735    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -0.8660    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -0.5240    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    0.4245    3.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -1.2975    3.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.1670   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.1229   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    1.8835    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.8767    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -2.1521    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.1238    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -1.3763    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.6493   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.0411   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.3360   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.1443   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.6127   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.0164   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.4800   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.3628   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    0.4310   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    0.6561   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.0797   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.6634    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -0.8813    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    0.7389    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.6401    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.9928    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -1.4699    4.4789 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  1  0
 12 13  1  0
 13 14  1  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
 20 11  1  0
 10  4  1  0
 21 11  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
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.160  -2.292   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.336  -1.146   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.133  -2.557   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.837  -0.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.014  -2.557   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.601  -2.998   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.042  -4.409   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.747  -1.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.042  -0.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.453   0.617   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.042   2.733   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.631   2.733   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.014   4.144   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.925   1.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.719   0.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.984   0.970   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.661   1.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.573  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.895  -0.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.218   0.177   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.954   1.763   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.453   2.292   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.661   2.733   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.072   2.998   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.689   4.409   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15   18                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    2    8   10   15                                             
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15    4    9   14                                                  
CONECT   16   17   21                                                       
CONECT   17   14   16   18   23                                             
CONECT   18    4   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22   24                                             
CONECT   22   21                                                            
CONECT   23   17   24                                                       
CONECT   24   21   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0303458
HETATM    1  C1  UNL     1       3.373   2.184  -0.491  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.838   1.114   0.021  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.635   1.001   0.941  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.097  -0.299   0.550  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.370  -1.156   0.701  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.293  -0.299  -0.179  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.611  -0.448   0.134  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.993  -0.583  -1.657  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.619   0.054  -1.899  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.698  -0.493  -0.883  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.682   0.006  -0.879  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.538  -0.390  -2.022  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.904   0.265  -1.768  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.821  -0.282  -2.663  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.398  -0.008  -0.394  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.326   0.236   0.697  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.062   0.147   1.977  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.796   1.584   0.396  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.096   2.705   0.844  1.00  0.00           O  
HETATM   20  O4  UNL     1      -0.815   1.371  -0.560  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.236  -0.673   0.393  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.071  -0.866   1.276  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.198  -0.524   2.682  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.364   0.424   3.294  1.00  0.00           O  
HETATM   25  O6  UNL     1      -1.028  -1.297   3.524  1.00  0.00           O  
HETATM   26  H1  UNL     1       2.965   3.167  -0.282  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.223   2.123  -1.127  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.015   1.884   0.901  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.159   0.877   1.938  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.220  -2.152   0.280  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.753  -1.124   1.721  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.881  -1.376   0.170  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.942  -1.649  -1.871  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.749  -0.041  -2.234  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.299  -0.336  -2.895  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.668   1.144  -1.934  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.652  -1.613  -1.040  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.150   0.016  -2.975  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.698  -1.480  -2.072  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.808   1.363  -1.902  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.458   0.431  -2.906  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.232   0.656  -0.163  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.686  -1.080  -0.254  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.072   0.663   1.819  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.349  -0.881   2.216  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.641   0.739   2.816  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.660  -1.640   0.013  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.136  -1.993   1.267  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.830  -1.470   4.479  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   20   21
CONECT   12   13   38   39
CONECT   13   14   15   40
CONECT   14   41
CONECT   15   16   42   43
CONECT   16   17   18   21
CONECT   17   44   45   46
CONECT   18   19   19   20
CONECT   21   22   47
CONECT   22   23   48
CONECT   23   24   24   25
CONECT   25   49
END

HMDB0303458
     RDKit          3D
Gibberellin A29
 49 53  0  0  0  0  0  0  0  0999 V2000
    3.3729    2.1841   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    1.1140    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.0011    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.2985    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -1.1563    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.2987   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -0.4477    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.5831   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    0.0536   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.4932   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.0062   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.3905   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    0.2647   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.2818   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -0.0079   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.2363    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.1472    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    1.5837    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    2.7050    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.3706   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.6735    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -0.8660    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -0.5240    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    0.4245    3.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -1.2975    3.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.1670   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.1229   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    1.8835    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.8767    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -2.1521    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.1238    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -1.3763    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.6493   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.0411   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.3360   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.1443   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.6127   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.0164   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.4800   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.3628   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    0.4310   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    0.6561   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -1.0797   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.6634    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -0.8813    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    0.7389    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.6401    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.9928    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -1.4699    4.4789 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  1  0
 12 13  1  0
 13 14  1  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
 20 11  1  0
 10  4  1  0
 21 11  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
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Epi-gibberellin a29	HMDB
GA81	HMDB
5,13-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate	Generator

Chemical Formula

C₁₉H₂₄O₆

Average Molecular Weight

348.3903

Monoisotopic Molecular Weight

348.1572885

IUPAC Name

5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

Traditional Name

5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CC(O)CC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

InChI Identifier

InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)

InChI Key

BKBYHSYZKIAJDA-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
2-hydroxy,20-norgibberellane
Diterpene lactone
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0303458)

Source

Endogenous

Endogenous (HMDB: HMDB0303458)

Plant

Plant (HMDB: HMDB0303458)
Fabaceae (HMDB: HMDB0303458)

Animal

Animal (HMDB: HMDB0303458)

Exogenous

Food

Food (HMDB: HMDB0303458)

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

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0303458)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0303458)

Lipid metabolism pathway (HMDB: HMDB0303458)

Cellular process

Cell signaling (HMDB: HMDB0303458)

Biochemical process

Lipid transport (HMDB: HMDB0303458)

Role

Biological role

Energy source (HMDB: HMDB0303458)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0303458)

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	0.09	ALOGPS
logP	0.17	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.72 m³·mol⁻¹	ChemAxon
Polarizability	35.61 Å³	ChemAxon
Number of Rings	5	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]+	180.398	32859911
AllCCS	[M+H-H2O]+	177.682	32859911
AllCCS	[M+Na]+	183.622	32859911
AllCCS	[M+NH4]+	182.904	32859911
AllCCS	[M-H]-	184.647	32859911
AllCCS	[M+Na-2H]-	184.366	32859911
AllCCS	[M+HCOO]-	184.198	32859911
DeepCCS	[M-2H]-	212.956	30932474
DeepCCS	[M+Na]+	189.074	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6947 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1700.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	343.3 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	453.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	733.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	345.2 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	1249.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	319.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	184.3 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	457.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A29 GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-6119000000-b66b12be560176c20b1c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A29 GC-MS (3 TMS) - 70eV, Positive	splash10-004i-7310690000-6b2c60e5691b87cccf1a	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Positive-QTOF	splash10-01q9-0019000000-505a26bb388e571558ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Positive-QTOF	splash10-01qi-0249000000-c882852af4f3d7d8e2d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Positive-QTOF	splash10-000i-2693000000-8ecf0c459a531ed5cae2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Negative-QTOF	splash10-0f6t-0019000000-adc70e869704e6acf343	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Negative-QTOF	splash10-0f9j-0049000000-dcd7c9a6c38b5dbeaa16	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Negative-QTOF	splash10-0a4i-1291000000-0f21164566f28fe57bd2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Positive-QTOF	splash10-01q9-0019000000-505a26bb388e571558ed	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Positive-QTOF	splash10-01qi-0249000000-c882852af4f3d7d8e2d8	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Positive-QTOF	splash10-000i-2693000000-8ecf0c459a531ed5cae2	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Negative-QTOF	splash10-0f6t-0019000000-adc70e869704e6acf343	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Negative-QTOF	splash10-0f9j-0049000000-dcd7c9a6c38b5dbeaa16	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Negative-QTOF	splash10-0a4i-1291000000-0f21164566f28fe57bd2	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Positive-QTOF	splash10-0002-0009000000-c03d5bd00243946773e5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Positive-QTOF	splash10-0uds-0039000000-b57385d3ca97cc69450d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Positive-QTOF	splash10-052b-0319000000-159a531bdf4d37b2d47c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Negative-QTOF	splash10-0002-0009000000-920d3a938afe0bb10527	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Negative-QTOF	splash10-0002-0009000000-bb53763d72d2fa449a91	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Negative-QTOF	splash10-0k9g-5429000000-8f0ac78f426612e053b3	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

FDB017292

KNApSAcK ID

Not Available

Chemspider ID

3848088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4658943

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 (HMDB0303458)

MOL for HMDB0303458 (Gibberellin A29)

3D MOL for HMDB0303458 (Gibberellin A29)

3D SDF for HMDB0303458 (Gibberellin A29)

3D-SDF for HMDB0303458 (Gibberellin A29)

PDB for HMDB0303458 (Gibberellin A29)

3D PDB for HMDB0303458 (Gibberellin A29)

SMILES for HMDB0303458 (Gibberellin A29)

INCHI for HMDB0303458 (Gibberellin A29)

Structure for HMDB0303458 (Gibberellin A29)

3D Structure for HMDB0303458 (Gibberellin A29)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra