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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:58:02 UTC

Update Date

2021-09-24 01:58:02 UTC

HMDB ID

HMDB0303447

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gibberellin A4

Description

Gibberellin a4 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 a4 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a4 can be found in a number of food items such as passion fruit, dandelion, mamey sapote, and vanilla, which makes gibberellin a4 a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303447
     RDKit          3D
Gibberellin A4
 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.3153   -0.8838    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -0.4599    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.2238    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    0.3793    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.0377   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -0.1164   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.3081   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -1.8364   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.6563   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.7719   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.4820   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -0.0289   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    0.5234   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.0596    0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.1043    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.5955    2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.4251    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -2.0770    1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.9075    0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.1965    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.2362    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    2.3785   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.5819   -1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    3.3167   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.0012    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.1186    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.1036    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    0.5557    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    1.2153   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    1.8883   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.1669   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.1147   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.0392   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -2.3687    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -2.5888   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.2354   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.4476   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.2158   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.8425   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    0.7974   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.6076   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -0.5592   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.6078    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.6778    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    0.0835    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -0.4322    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    1.6613    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    4.2611   -0.1586 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
 13 14  1  0
 13 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
 12 40  1  0
 13 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 02241217392D          

 24 28  0  0  0  0            999 V2000
   -0.7302    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.8401    0.0000 C   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
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  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>
HMDB0303447

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)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>
RSQSQJNRHICNNH-UHFFFAOYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6111449680304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.5603197853333337

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.445587590324653

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288334110545963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419589762960797

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.07879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-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

$$$$

HMDB0303447
     RDKit          3D
Gibberellin A4
 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.3153   -0.8838    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -0.4599    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.2238    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    0.3793    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.0377   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -0.1164   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.3081   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -1.8364   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.6563   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.7719   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.4820   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -0.0289   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    0.5234   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.0596    0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.1043    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.5955    2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.4251    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -2.0770    1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.9075    0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.1965    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.2362    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    2.3785   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.5819   -1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    3.3167   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.0012    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.1186    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.1036    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    0.5557    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    1.2153   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    1.8883   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.1669   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.1147   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.0392   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -2.3687    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -2.5888   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.2354   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.4476   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.2158   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.8425   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    0.7974   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.6076   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -0.5592   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.6078    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.6778    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    0.0835    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -0.4322    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    1.6613    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    4.2611   -0.1586 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
 13 14  1  0
 13 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
 12 40  1  0
 13 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      -1.363   0.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.118  -0.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.127   0.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.647   1.571   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.901   1.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.938   2.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.434   2.369   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.901   0.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.862  -0.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.633  -0.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.658   0.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.175   2.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.663   2.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897  -1.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.055  -0.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.405  -1.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.118  -2.338   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.453  -3.108   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.217  -3.108   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.901   3.108   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.862   1.306   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.350   1.704   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.405   0.570   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.632  -1.568   0.000  0.00  0.00           C+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                                                       
CONECT    8    7    9   23                                                  
CONECT    9    1    8   21   24                                             
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    8                                                            
CONECT   24    9                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0303447
HETATM    1  C1  UNL     1      -4.315  -0.884   1.589  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.301  -0.460   0.860  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.889  -0.224   1.284  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.214   0.379   0.092  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.321   1.038  -0.614  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.343  -0.116  -0.577  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.847  -1.308  -1.349  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.509  -1.836  -0.822  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.608  -0.656  -0.839  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.788  -0.772  -0.529  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.660  -0.482  -1.698  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.031  -0.029  -1.480  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.339   0.523  -0.115  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.564  -0.060   0.318  1.00  0.00           O  
HETATM   15  C14 UNL     1       2.326   0.104   0.883  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.716   0.595   2.253  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.414  -1.425   0.840  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.320  -2.077   1.370  1.00  0.00           O  
HETATM   19  O3  UNL     1       1.310  -1.907   0.112  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.930   0.196   0.648  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.004   1.236   0.453  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.172   2.379  -0.390  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.209   2.582  -1.033  1.00  0.00           O  
HETATM   24  O5  UNL     1      -0.834   3.317  -0.518  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.284  -1.001   1.117  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.196  -1.119   2.660  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.430  -1.104   1.707  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.929   0.556   2.077  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.150   1.215  -1.700  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.786   1.888  -0.107  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.311   0.167  -0.964  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.566  -2.115  -1.223  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.696  -1.039  -2.413  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.602  -2.369   0.119  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.180  -2.589  -1.594  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.725  -0.235  -1.888  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.663  -1.448  -2.297  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.130   0.216  -2.377  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.749  -0.843  -1.733  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.312   0.797  -2.204  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.579   1.608  -0.107  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.978  -0.559  -0.407  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.859   0.608   2.961  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.006   1.678   2.130  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.591   0.084   2.673  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.480  -0.432   1.513  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.310   1.661   1.478  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.778   4.261  -0.159  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   39   40
CONECT   13   14   15   41
CONECT   14   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

HMDB0303447
     RDKit          3D
Gibberellin A4
 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.3153   -0.8838    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -0.4599    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.2238    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    0.3793    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.0377   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -0.1164   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.3081   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -1.8364   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.6563   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.7719   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -0.4820   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -0.0289   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    0.5234   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.0596    0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.1043    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.5955    2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.4251    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -2.0770    1.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.9075    0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.1965    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.2362    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    2.3785   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.5819   -1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    3.3167   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.0012    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.1186    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.1036    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    0.5557    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    1.2153   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    1.8883   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.1669   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.1147   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.0392   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -2.3687    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -2.5888   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.2354   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -1.4476   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.2158   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.8425   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    0.7974   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.6076   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -0.5592   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.6078    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.6778    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    0.0835    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -0.4322    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    1.6613    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    4.2611   -0.1586 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
 13 14  1  0
 13 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
 12 40  1  0
 13 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

Not Available

Chemical Formula

C₁₉H₂₄O₅

Average Molecular Weight

332.3909

Monoisotopic Molecular Weight

332.162373878

IUPAC Name

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

Traditional Name

12-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

CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(=C)C5

InChI Identifier

InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)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

RSQSQJNRHICNNH-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
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

Not Available

Exogenous (HMDB: HMDB0303447)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.38	ALOGPS
logP	1.56	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3	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	84.08 m³·mol⁻¹	ChemAxon
Polarizability	34.61 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]+	177.678	32859911
AllCCS	[M+H-H2O]+	174.827	32859911
AllCCS	[M+Na]+	181.066	32859911
AllCCS	[M+NH4]+	180.311	32859911
AllCCS	[M-H]-	182.575	32859911
AllCCS	[M+Na-2H]-	182.247	32859911
AllCCS	[M+HCOO]-	182.026	32859911
DeepCCS	[M-2H]-	212.734	30932474
DeepCCS	[M+Na]+	188.177	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.1624 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1395.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	182.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.3 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	357.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	302.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	628.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	205.8 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	989.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	366.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	231.9 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	359.1 seconds	40023050

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 A4 10V, Positive-QTOF	splash10-014i-0059000000-768dcc36f99dcadfd921	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 20V, Positive-QTOF	splash10-014i-0794000000-2145312c37fd2825104b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 40V, Positive-QTOF	splash10-014i-3960000000-24b9a9f0cc82c8522b51	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 10V, Negative-QTOF	splash10-001i-0059000000-55e4cc1454b92c195bd4	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 20V, Negative-QTOF	splash10-00li-0094000000-f32a3138fdc8924c21d8	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 40V, Negative-QTOF	splash10-0a4u-2390000000-56973657af6de5f13354	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 10V, Negative-QTOF	splash10-001i-0009000000-b4a4a71de6294c6ea1f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 20V, Negative-QTOF	splash10-001i-0039000000-06057c6952ee7c3e9969	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 40V, Negative-QTOF	splash10-002f-9654000000-47daa6a387f317d03d01	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 10V, Positive-QTOF	splash10-001i-0009000000-571a41edb81f5f83034e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 20V, Positive-QTOF	splash10-000i-0092000000-6c3e3229f329335dbd89	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 40V, Positive-QTOF	splash10-05ur-1946000000-e96cce09f8bbeff627a0	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

FDB013647

KNApSAcK ID

Not Available

Chemspider ID

541256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gibberellin

METLIN ID

Not Available

PubChem Compound

622971

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 A4 (HMDB0303447)

MOL for HMDB0303447 (Gibberellin A4)

3D MOL for HMDB0303447 (Gibberellin A4)

3D SDF for HMDB0303447 (Gibberellin A4)

3D-SDF for HMDB0303447 (Gibberellin A4)

PDB for HMDB0303447 (Gibberellin A4)

3D PDB for HMDB0303447 (Gibberellin A4)

SMILES for HMDB0303447 (Gibberellin A4)

INCHI for HMDB0303447 (Gibberellin A4)

Structure for HMDB0303447 (Gibberellin A4)

3D Structure for HMDB0303447 (Gibberellin A4)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra