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Showing metabocard for Gibberellin A4 (HMDB0303447)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:58:02 UTC
Update Date2021-09-24 01:58:02 UTC
HMDB IDHMDB0303447
Secondary Accession NumbersNone
Metabolite Identification
Common NameGibberellin A4
DescriptionGibberellin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303447 (Gibberellin A4)


  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
Download

3D MOL for HMDB0303447 (Gibberellin A4)

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
Download

3D SDF for HMDB0303447 (Gibberellin A4)


  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

$$$$
Download

3D-SDF for HMDB0303447 (Gibberellin A4)

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
Download

PDB for HMDB0303447 (Gibberellin A4)

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
Download

3D PDB for HMDB0303447 (Gibberellin A4)

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
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SMILES for HMDB0303447 (Gibberellin A4)

CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(=C)C5
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INCHI for HMDB0303447 (Gibberellin A4)

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)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC19H24O5
Average Molecular Weight332.3909
Monoisotopic Molecular Weight332.162373878
IUPAC Name12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
Traditional Name12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
CAS Registry NumberNot 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 KeyRSQSQJNRHICNNH-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC19-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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.38ALOGPS
logP1.56ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.08 m³·mol⁻¹ChemAxon
Polarizability34.61 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+177.67832859911
AllCCS[M+H-H2O]+174.82732859911
AllCCS[M+Na]+181.06632859911
AllCCS[M+NH4]+180.31132859911
AllCCS[M-H]-182.57532859911
AllCCS[M+Na-2H]-182.24732859911
AllCCS[M+HCOO]-182.02632859911
DeepCCS[M-2H]-212.73430932474
DeepCCS[M+Na]+188.17730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 10V, Positive-QTOFsplash10-014i-0059000000-768dcc36f99dcadfd9212015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 20V, Positive-QTOFsplash10-014i-0794000000-2145312c37fd2825104b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 40V, Positive-QTOFsplash10-014i-3960000000-24b9a9f0cc82c8522b512015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 10V, Negative-QTOFsplash10-001i-0059000000-55e4cc1454b92c195bd42015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 20V, Negative-QTOFsplash10-00li-0094000000-f32a3138fdc8924c21d82015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 40V, Negative-QTOFsplash10-0a4u-2390000000-56973657af6de5f133542015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 10V, Negative-QTOFsplash10-001i-0009000000-b4a4a71de6294c6ea1f12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 20V, Negative-QTOFsplash10-001i-0039000000-06057c6952ee7c3e99692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 40V, Negative-QTOFsplash10-002f-9654000000-47daa6a387f317d03d012021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 10V, Positive-QTOFsplash10-001i-0009000000-571a41edb81f5f83034e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 20V, Positive-QTOFsplash10-000i-0092000000-6c3e3229f329335dbd892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A4 40V, Positive-QTOFsplash10-05ur-1946000000-e96cce09f8bbeff627a02021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013647
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound622971
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available