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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:00:11 UTC

Update Date

2021-09-24 02:00:11 UTC

HMDB ID

HMDB0303452

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gibberellin A40

Description

Gibberellin a51 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 a51 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a51 can be found in a number of food items such as pepper (c. baccatum), mugwort, garlic, and common cabbage, which makes gibberellin a51 a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303452
     RDKit          3D
Gibberellin A40
 48 52  0  0  0  0  0  0  0  0999 V2000
    4.7813    0.1473   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.1576   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.3665   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.3417   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.8245    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.0414    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -1.4898    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.8836    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.0402   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -0.8515    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.9916   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -1.5191   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -2.5179   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.2402   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.7903    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    2.1158   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.5841    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    1.1337    2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.3830    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.3646   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1705   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    2.4623   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    3.5703   -0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    2.6179    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.2960   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -0.0156   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.5023   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.2994   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.6001    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.8565    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.3791    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.7111    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -2.0906    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.9535    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -2.9381    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -1.5232   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -2.6512   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -2.5770    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.5075   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -3.4231   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    0.1711   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -0.4413    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.2690   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    2.0999    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    2.9768    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.0683   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.3736   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    3.3925    1.7623 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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 19 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
M  END

  Mrv0541 02241214462D          

 24 28  0  0  0  0            999 V2000
   -0.9009    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -1.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    1.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303452

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)CC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
HHDWSDSMWJQURA-UHFFFAOYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.716434722059425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.3316183193333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.126405452565091

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288356161801572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7435496645610336

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.18919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-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

$$$$

HMDB0303452
     RDKit          3D
Gibberellin A40
 48 52  0  0  0  0  0  0  0  0999 V2000
    4.7813    0.1473   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.1576   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.3665   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.3417   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.8245    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.0414    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -1.4898    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.8836    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.0402   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -0.8515    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.9916   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -1.5191   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -2.5179   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.2402   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.7903    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    2.1158   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.5841    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    1.1337    2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.3830    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.3646   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1705   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    2.4623   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    3.5703   -0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    2.6179    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.2960   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -0.0156   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.5023   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.2994   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.6001    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.8565    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.3791    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.7111    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -2.0906    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.9535    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -2.9381    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -1.5232   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -2.6512   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -2.5770    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.5075   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -3.4231   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    0.1711   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -0.4413    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.2690   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    2.0999    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    2.9768    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.0683   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.3736   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    3.3925    1.7623 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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 19 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  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  C   UNK     0      -1.682   0.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.437  -0.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.808   0.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.328   1.555   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.220   1.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.257   2.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.753   2.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.220   0.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.180  -0.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.314  -0.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.339   0.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.856   2.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.344   2.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.578  -1.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.737  -0.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.086  -1.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.437  -2.354   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.772  -3.124   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.897  -3.124   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.220   3.093   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.180   1.291   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.669   1.689   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.950  -1.583   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.086   3.124   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4   10   14                                             
CONECT    4    3    5   13                                                  
CONECT    5    1    4    6   20                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   21   23                                             
CONECT   10    3   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13    4   12                                                       
CONECT   14    3   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21    9   20   22                                                  
CONECT   22   21                                                            
CONECT   23    9                                                            
CONECT   24    7                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0303452
HETATM    1  C1  UNL     1       4.781   0.147  -0.900  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.529   0.158  -0.484  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.309   0.367  -1.315  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.171   0.342  -0.344  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.811   0.824   0.928  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.081  -0.041   0.922  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.749  -1.490   1.124  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.369  -1.884   0.803  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.657  -1.040  -0.204  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.779  -0.851   0.145  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.680  -1.992  -0.169  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.981  -1.519  -0.725  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.937  -2.518  -0.413  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.501  -0.240  -0.178  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.385   0.790   0.075  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.975   2.116  -0.213  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.989   0.584   1.485  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.422   1.134   2.517  1.00  0.00           O  
HETATM   19  O3  UNL     1      -0.993  -0.383   1.463  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.224   0.365  -0.687  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.016   1.171  -0.773  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.014   2.462  -0.101  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.058   3.570  -0.743  1.00  0.00           O  
HETATM   24  O5  UNL     1      -0.001   2.618   1.290  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.073   0.296  -1.934  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.593  -0.016  -0.199  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.244  -0.502  -2.015  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.395   1.299  -1.891  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.252   0.600   1.832  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.158   1.856   0.821  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.762   0.379   1.664  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.936  -1.711   2.214  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.524  -2.091   0.585  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.713  -1.954   1.711  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.388  -2.938   0.397  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.686  -1.523  -1.213  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.194  -2.651  -0.926  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.844  -2.577   0.779  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.978  -1.508  -1.856  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.534  -3.423  -0.553  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.239   0.171  -0.911  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.072  -0.441   0.744  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.986   2.269  -1.312  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.049   2.100   0.095  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.518   2.977   0.246  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.549  -0.068  -1.667  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.174   1.374  -1.874  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.420   3.393   1.762  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3    6
CONECT    3    4   27   28
CONECT    4    5    9   21
CONECT    5    6   29   30
CONECT    6    7   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36
CONECT   10   11   19   20
CONECT   11   12   37   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   41   42
CONECT   15   16   17   20
CONECT   16   43   44   45
CONECT   17   18   18   19
CONECT   20   21   46
CONECT   21   22   47
CONECT   22   23   23   24
CONECT   24   48
END

HMDB0303452
     RDKit          3D
Gibberellin A40
 48 52  0  0  0  0  0  0  0  0999 V2000
    4.7813    0.1473   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.1576   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.3665   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.3417   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.8245    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.0414    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -1.4898    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.8836    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.0402   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -0.8515    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.9916   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -1.5191   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373   -2.5179   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.2402   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.7903    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    2.1158   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.5841    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    1.1337    2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.3830    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.3646   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1705   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    2.4623   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    3.5703   -0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    2.6179    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.2960   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -0.0156   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -0.5023   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.2994   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.6001    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.8565    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.3791    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.7111    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -2.0906    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.9535    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -2.9381    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -1.5232   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -2.6512   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -2.5770    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.5075   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -3.4231   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    0.1711   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -0.4413    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    2.2690   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    2.0999    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    2.9768    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.0683   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.3736   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    3.3925    1.7623 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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6  2  1  0
 19 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 21 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GA51	HMDB
13-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate	HMDB

Chemical Formula

C₁₉H₂₄O₅

Average Molecular Weight

332.3909

Monoisotopic Molecular Weight

332.162373878

IUPAC Name

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

Traditional Name

13-hydroxy-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)C1CCC4CC1(CC4=C)C(C23)C(O)=O

InChI Identifier

InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)

InChI Key

HHDWSDSMWJQURA-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
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen 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: HMDB0303452)

Source

Endogenous

Endogenous (HMDB: HMDB0303452)

Plant

Animal

Animal (HMDB: HMDB0303452)

Exogenous

Food

Food (HMDB: HMDB0303452)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0303452)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0303452)

Lipid metabolism pathway (HMDB: HMDB0303452)

Cellular process

Cell signaling (HMDB: HMDB0303452)

Biochemical process

Lipid transport (HMDB: HMDB0303452)

Role

Biological role

Energy source (HMDB: HMDB0303452)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0303452)

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	1.31	ALOGPS
logP	1.33	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.19 m³·mol⁻¹	ChemAxon
Polarizability	34.72 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]+	177.905	32859911
AllCCS	[M+H-H2O]+	175.069	32859911
AllCCS	[M+Na]+	181.274	32859911
AllCCS	[M+NH4]+	180.523	32859911
AllCCS	[M-H]-	182.621	32859911
AllCCS	[M+Na-2H]-	182.294	32859911
AllCCS	[M+HCOO]-	182.073	32859911
DeepCCS	[M-2H]-	213.051	30932474
DeepCCS	[M+Na]+	188.714	30932474

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 A40 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-9656000000-554f397bf5ea02b9e1d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A40 GC-MS (2 TMS) - 70eV, Positive	splash10-02ki-8814900000-41cd36afa0b20ddece91	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 A40 10V, Negative-QTOF	splash10-001r-0069000000-f1146521a8720d7ebf34	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 20V, Negative-QTOF	splash10-00li-0094000000-986b8f1fea787db79671	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 40V, Negative-QTOF	splash10-000f-1390000000-30dc98a7bc464b22944a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 10V, Negative-QTOF	splash10-001i-0009000000-b4a4a71de6294c6ea1f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 20V, Negative-QTOF	splash10-001i-0009000000-e4a60b4b92f0e9ccc5d5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 40V, Negative-QTOF	splash10-0059-2920000000-cda3c90d4047403950db	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 10V, Positive-QTOF	splash10-014i-0059000000-ca74f0f969d36e7ca4e5	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 20V, Positive-QTOF	splash10-014i-0594000000-c89e0ebf3c4e75b47816	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 40V, Positive-QTOF	splash10-014i-3980000000-32ddb8d261febf80d551	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 10V, Positive-QTOF	splash10-001i-0019000000-4067663ae0bd9ce1c71f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 20V, Positive-QTOF	splash10-0080-0394000000-de22b251bfddadbbae04	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A40 40V, Positive-QTOF	splash10-01c9-2962000000-0c6ce442f10b76e9bb77	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13964928

PDB ID

Not Available

ChEBI ID

29599

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 A40 (HMDB0303452)

MOL for HMDB0303452 (Gibberellin A40)

3D MOL for HMDB0303452 (Gibberellin A40)

3D SDF for HMDB0303452 (Gibberellin A40)

3D-SDF for HMDB0303452 (Gibberellin A40)

PDB for HMDB0303452 (Gibberellin A40)

3D PDB for HMDB0303452 (Gibberellin A40)

SMILES for HMDB0303452 (Gibberellin A40)

INCHI for HMDB0303452 (Gibberellin A40)

Structure for HMDB0303452 (Gibberellin A40)

3D Structure for HMDB0303452 (Gibberellin A40)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra