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Showing metabocard for Gibberellin A9 (HMDB0303451)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:59:46 UTC
Update Date2021-09-24 01:59:46 UTC
HMDB IDHMDB0303451
Secondary Accession NumbersNone
Metabolite Identification
Common NameGibberellin A9
DescriptionGibberellin a9 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 a9 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a9 can be found in a number of food items such as black mulberry, saffron, pear, and winter squash, which makes gibberellin a9 a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303451 (Gibberellin A9)


  Mrv0541 02241217392D          

 23 27  0  0  0  0            999 V2000
   -1.0128    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -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
  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
Download

3D MOL for HMDB0303451 (Gibberellin A9)

HMDB0303451
     RDKit          3D
Gibberellin A9
 47 51  0  0  0  0  0  0  0  0999 V2000
    1.9719   -3.9076    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -2.7385    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.5600    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.6075    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.8758   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -2.4092   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -2.8398   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -1.6670   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -1.0386   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.2083   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.0438   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    1.3877   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    2.3608    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    2.3711    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    3.4822    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    2.3943   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    3.4067   -1.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.0834   -1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.9953    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    0.8099    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.1503    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.5713    2.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    0.9921    2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -4.7093    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -4.0678    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -1.9208    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -1.1894    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.6575    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.4035   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -2.8273   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -3.3355   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -3.5998   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.9445   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -2.0138   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.7841    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -0.4569   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.5949    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000    1.2401   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.8314   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    2.0618    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    3.3618   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.5533    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    4.4399    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    3.4892    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.6231    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.4653   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    1.8259    2.1595 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
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  6  2  1  0
 18 10  1  0
  9  4  1  0
 19 10  1  0
 20  4  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
M  END
Download

3D SDF for HMDB0303451 (Gibberellin A9)


  Mrv0541 02241217392D          

 23 27  0  0  0  0            999 V2000
   -1.0128    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -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
  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>
HMDB0303451

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)

> <INCHI_KEY>
MHVYWTXXZIFXDT-UHFFFAOYSA-N

> <FORMULA>
C19H24O4

> <MOLECULAR_WEIGHT>
316.3915

> <EXACT_MASS>
316.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75407555077561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.7911308523333327

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.391547724572421

> <JCHEM_PKA_STRONGEST_BASIC>
-7.130963497507645

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
82.56329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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 HMDB0303451 (Gibberellin A9)

HMDB0303451
     RDKit          3D
Gibberellin A9
 47 51  0  0  0  0  0  0  0  0999 V2000
    1.9719   -3.9076    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -2.7385    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.5600    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.6075    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.8758   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -2.4092   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -2.8398   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -1.6670   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -1.0386   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.2083   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.0438   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    1.3877   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    2.3608    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    2.3711    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    3.4822    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    2.3943   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    3.4067   -1.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.0834   -1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.9953    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559    0.8099    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.1503    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.5713    2.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    0.9921    2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -4.7093    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -4.0678    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -1.9208    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -1.1894    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.6575    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.4035   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -2.8273   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -3.3355   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -3.5998   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.9445   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -2.0138   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.7841    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -0.4569   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.5949    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000    1.2401   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.8314   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    2.0618    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    3.3618   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.5533    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    4.4399    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    3.4892    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.6231    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.4653   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    1.8259    2.1595 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
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  6  2  1  0
 18 10  1  0
  9  4  1  0
 19 10  1  0
 20  4  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
M  END
Download

PDB for HMDB0303451 (Gibberellin A9)

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      -1.891   0.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.646  -0.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.599   0.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.119   1.571   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.428   1.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.465   2.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.961   2.369   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.429   0.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.389  -0.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.106  -0.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.130   0.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.647   2.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.135   2.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.369  -1.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.528  -0.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.878  -1.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.646  -2.338   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.980  -3.108   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.689  -3.108   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.428   3.108   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.389   1.306   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.878   1.704   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.159  -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                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END
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3D PDB for HMDB0303451 (Gibberellin A9)

COMPND    HMDB0303451
HETATM    1  C1  UNL     1       1.972  -3.908   1.295  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.758  -2.738   0.717  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.119  -1.560   1.372  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.953  -0.608   0.219  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.173  -0.876  -0.597  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.121  -2.409  -0.686  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.981  -2.840  -1.574  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.090  -1.667  -1.864  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.300  -1.039  -0.535  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.082   0.208  -0.700  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.556   0.044  -0.832  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.224   1.388  -0.865  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.680   2.361   0.156  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.164   2.371   0.140  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.615   3.482   0.965  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.715   2.394  -1.264  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.511   3.407  -1.949  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.561   1.083  -1.688  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.721   0.995   0.572  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.756   0.810   0.618  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.360   1.150   1.923  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.722   1.571   2.904  1.00  0.00           O  
HETATM   23  O4  UNL     1       2.731   0.992   2.071  1.00  0.00           O  
HETATM   24  H1  UNL     1       2.442  -4.709   0.745  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.669  -4.068   2.346  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.135  -1.921   1.755  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.783  -1.189   2.155  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.066  -0.657   0.041  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.205  -0.403  -1.574  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.070  -2.827  -1.013  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.309  -3.335  -2.501  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.346  -3.600  -1.035  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.507  -0.944  -2.568  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.883  -2.014  -2.318  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.891  -1.784   0.016  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.763  -0.457  -1.789  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.919  -0.595   0.001  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.300   1.240  -0.663  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.073   1.831  -1.879  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.040   2.062   1.173  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.064   3.362  -0.097  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.056   3.553   1.973  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.920   4.440   0.448  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.486   3.489   0.948  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.263   0.623   1.442  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.218   1.465  -0.163  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.328   1.826   2.160  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3    6
CONECT    3    4   26   27
CONECT    4    5    9   20
CONECT    5    6   28   29
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   18   19
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   16   19
CONECT   15   42   43   44
CONECT   16   17   17   18
CONECT   19   20   45
CONECT   20   21   46
CONECT   21   22   22   23
CONECT   23   47
END
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SMILES for HMDB0303451 (Gibberellin A9)

CC12CCCC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O
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INCHI for HMDB0303451 (Gibberellin A9)

InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC19H24O4
Average Molecular Weight316.3915
Monoisotopic Molecular Weight316.167459256
IUPAC Name11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
Traditional Name11-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
CC12CCCC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O
InChI Identifier
InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)
InChI KeyMHVYWTXXZIFXDT-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
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen 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
logP2.82ALOGPS
logP2.79ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.39ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity82.56 m³·mol⁻¹ChemAxon
Polarizability33.75 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]+174.8332859911
AllCCS[M+H-H2O]+171.86632859911
AllCCS[M+Na]+178.35832859911
AllCCS[M+NH4]+177.57132859911
AllCCS[M-H]-180.83632859911
AllCCS[M+Na-2H]-180.47632859911
AllCCS[M+HCOO]-180.21632859911
DeepCCS[M-2H]-210.79330932474
DeepCCS[M+Na]+186.37130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 10V, Positive-QTOFsplash10-01ba-0095000000-bc2ff7f2784e514d5bad2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 20V, Positive-QTOFsplash10-01ba-0691000000-3cf6432b8d319f2c3bbe2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 40V, Positive-QTOFsplash10-014i-3960000000-304850fcb7e3b22017952015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 10V, Negative-QTOFsplash10-01b9-0089000000-aa072606546fbc589d5a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 20V, Negative-QTOFsplash10-00xr-0092000000-b34f8f1d6737196932462015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 40V, Negative-QTOFsplash10-05di-2390000000-be73a2a046ec3e1f18a72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 10V, Positive-QTOFsplash10-014i-0019000000-19663b5fc08e7932deab2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 20V, Positive-QTOFsplash10-00xr-0295000000-a13627475932181832492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 40V, Positive-QTOFsplash10-014i-0952000000-891aa4f973e8904ea03e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 10V, Negative-QTOFsplash10-014i-0009000000-c680aa2a48e8742b26312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 20V, Negative-QTOFsplash10-014i-0019000000-4cb2b834f965f34eb56c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A9 40V, Negative-QTOFsplash10-00pi-2921000000-6418e2c5086f608151ac2021-10-21Wishart 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 IDFDB013653
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound623366
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