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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:58:03 UTC

Update Date

2021-09-26 23:08:41 UTC

HMDB ID

HMDB0254589

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gibberellin A4 methyl ester

Description

Gibberellin A4 methyl ester belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Gibberellin A4 methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gibberellin a4 methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gibberellin A4 methyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171515162D          

 25 29  0  0  0  0            999 V2000
    2.1371    3.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    2.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    3.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

HMDB0254589
     RDKit          3D
Gibberellin A4 methyl ester
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.3893   -0.3906    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.0286    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.0108    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.1178    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    1.0524   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.4108   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.7585   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -1.2669   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.2203   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -1.4309   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -2.2340    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -2.3553    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -0.9386    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -0.2659    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.2606   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    0.9191   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -1.3040   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -1.6618   -2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.8275   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.0159   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    0.5511    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.0206    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.5651    1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    2.8693   -0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    4.2740   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.7066    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -0.3869    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.9887    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.8502    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    2.0883   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.0329   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.1713   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -1.5760   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.4770   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -2.3474   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.7802   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -1.9824    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.9329    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -3.2805    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -2.8223   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -2.9204    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.0018    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.8913    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    0.6134   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    1.6852   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.3725   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.5051   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    0.1030    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    4.6563   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    4.3983    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.7765    0.1715 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
 24 25  1  0
  6  2  1  0
 19 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END

  Mrv1533004171515162D          

 25 29  0  0  0  0            999 V2000
    2.1371    3.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    2.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    2.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    3.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254589

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1C2C3(C)C(O)CCC2(OC3=O)C2CCC3CC12CC3=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3

> <INCHI_KEY>
XBDTWBSMNXMGIJ-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.806759337185056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.7062138413333336

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.444080852799463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419590349855143

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
88.84789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254589
     RDKit          3D
Gibberellin A4 methyl ester
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.3893   -0.3906    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.0286    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.0108    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.1178    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    1.0524   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.4108   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.7585   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -1.2669   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.2203   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -1.4309   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -2.2340    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -2.3553    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -0.9386    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -0.2659    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.2606   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    0.9191   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -1.3040   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -1.6618   -2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.8275   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.0159   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    0.5511    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.0206    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.5651    1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    2.8693   -0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    4.2740   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.7066    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -0.3869    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.9887    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.8502    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    2.0883   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.0329   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.1713   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -1.5760   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.4770   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -2.3474   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.7802   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -1.9824    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.9329    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -3.2805    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -2.8223   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -2.9204    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.0018    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.8913    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    0.6134   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    1.6852   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.3725   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.5051   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    0.1030    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    4.6563   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    4.3983    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.7765    0.1715 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
 24 25  1  0
  6  2  1  0
 19 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.989   6.890   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.836   5.358   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.160   4.406   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.348   5.693   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.760   2.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.133   1.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.836   0.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.349  -0.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.517   0.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.461   2.443   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.826   3.235   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.223   3.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.051   4.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.735   2.962   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.334   4.603   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.118   1.551   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.339   0.181   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.562  -1.243   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.967  -1.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.231   0.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.462   0.901   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.558   1.643   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.232   2.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.843   1.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.324   2.287   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   16   17                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7                                                       
CONECT   17    7   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21    5   17   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0254589
HETATM    1  C1  UNL     1       4.389  -0.391   1.613  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.276  -0.029   0.994  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.909  -0.011   1.629  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.047   0.118   0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.809   1.052  -0.466  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.208   0.411  -0.408  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.167  -0.758  -1.347  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.760  -1.267  -1.576  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.931  -1.220  -0.336  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.491  -1.431  -0.462  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.058  -2.234   0.656  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.567  -2.355   0.623  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.102  -0.939   0.584  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.984  -0.266   1.773  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.446  -0.261  -0.591  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.257   0.919  -1.034  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.351  -1.304  -1.660  1.00  0.00           C  
HETATM   18  O2  UNL     1      -3.269  -1.662  -2.425  1.00  0.00           O  
HETATM   19  O3  UNL     1      -1.060  -1.827  -1.676  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.025   0.016  -0.453  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.374   0.551   0.717  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.517   2.021   0.794  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.862   2.565   1.897  1.00  0.00           O  
HETATM   24  O5  UNL     1      -0.300   2.869  -0.268  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.459   4.274  -0.113  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.348  -0.707   2.668  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.350  -0.387   1.114  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.742  -0.989   2.119  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.780   0.850   2.281  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.862   2.088  -0.064  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.541   1.033  -1.534  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.943   1.171  -0.688  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.807  -1.576  -0.945  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.572  -0.477  -2.339  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.869  -2.347  -1.854  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.260  -0.780  -2.423  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.364  -1.982   0.369  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.739  -1.933   1.659  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.673  -3.280   0.517  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.859  -2.822  -0.345  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.914  -2.920   1.486  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.199  -1.002   0.355  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.076  -0.891   2.526  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.321   0.613  -1.097  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.193   1.685  -0.238  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.875   1.373  -1.953  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.654   0.505  -1.372  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.684   0.103   1.682  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.854   4.656  -1.075  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.243   4.398   0.678  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.473   4.776   0.171  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    6
CONECT    3    4   28   29
CONECT    4    5    9   21
CONECT    5    6   30   31
CONECT    6    7   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37
CONECT   10   11   19   20
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   17   20
CONECT   16   44   45   46
CONECT   17   18   18   19
CONECT   20   21   47
CONECT   21   22   48
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   49   50   51
END

HMDB0254589
     RDKit          3D
Gibberellin A4 methyl ester
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.3893   -0.3906    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.0286    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.0108    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.1178    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    1.0524   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.4108   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.7585   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -1.2669   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.2203   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -1.4309   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -2.2340    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -2.3553    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -0.9386    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -0.2659    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.2606   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    0.9191   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -1.3040   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -1.6618   -2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.8275   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.0159   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    0.5511    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.0206    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    2.5651    1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    2.8693   -0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    4.2740   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.7066    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -0.3869    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.9887    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.8502    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    2.0883   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.0329   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.1713   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -1.5760   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.4770   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -2.3474   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.7802   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -1.9824    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.9329    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -3.2805    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -2.8223   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -2.9204    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.0018    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.8913    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    0.6134   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    1.6852   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.3725   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.5051   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    0.1030    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    4.6563   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    4.3983    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.7765    0.1715 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
 24 25  1  0
  6  2  1  0
 19 10  1  0
  9  4  1  0
 20 10  1  0
 21  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1,.0,.0,]heptadecane-9-carboxylic acid	HMDB

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Weight

346.423

Monoisotopic Molecular Weight

346.178023937

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)C1C2C3(C)C(O)CCC2(OC3=O)C2CCC3CC12CC3=C

InChI Identifier

InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3

InChI Key

XBDTWBSMNXMGIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

20-norgibberellane diterpenoid
Diterpene lactone
Diterpenoid
Gibberellin
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a gibberellin (CPD-12332 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	2.05	ALOGPS
logP	1.71	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.85 m³·mol⁻¹	ChemAxon
Polarizability	36.81 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
DeepCCS	[M-2H]-	209.824	30932474
DeepCCS	[M+Na]+	184.955	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	178.4	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.4	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gibberellin A4 methyl ester	COC(=O)C1C2C3(C)C(O)CCC2(OC3=O)C2CCC3CC12CC3=C	3669.6	Standard polar	33892256
Gibberellin A4 methyl ester	COC(=O)C1C2C3(C)C(O)CCC2(OC3=O)C2CCC3CC12CC3=C	2583.0	Standard non polar	33892256
Gibberellin A4 methyl ester	COC(=O)C1C2C3(C)C(O)CCC2(OC3=O)C2CCC3CC12CC3=C	2704.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9218000000-10ee6fab2ab96e1d3984	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 methyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gibberellin A4 methyl ester GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 methyl ester 10V, Positive-QTOF	splash10-0002-0019000000-2b48935d67343a3348c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 methyl ester 20V, Positive-QTOF	splash10-000m-2098000000-91b2e977fefd5fd4a5f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 methyl ester 40V, Positive-QTOF	splash10-00kp-0179000000-495b255d18a305df2526	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 methyl ester 10V, Negative-QTOF	splash10-0002-0009000000-832de73587d391ac4226	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 methyl ester 20V, Negative-QTOF	splash10-0002-0009000000-743eb42773c0bf42057c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gibberellin A4 methyl ester 40V, Negative-QTOF	splash10-05n1-6279000000-0dde13bc24e040c8ac1b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

546065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

628745

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Gibberellin A4 methyl ester (HMDB0254589)

MOL for HMDB0254589 (Gibberellin A4 methyl ester)

3D MOL for HMDB0254589 (Gibberellin A4 methyl ester)

3D SDF for HMDB0254589 (Gibberellin A4 methyl ester)

3D-SDF for HMDB0254589 (Gibberellin A4 methyl ester)

PDB for HMDB0254589 (Gibberellin A4 methyl ester)

3D PDB for HMDB0254589 (Gibberellin A4 methyl ester)

SMILES for HMDB0254589 (Gibberellin A4 methyl ester)

INCHI for HMDB0254589 (Gibberellin A4 methyl ester)

Structure for HMDB0254589 (Gibberellin A4 methyl ester)

3D Structure for HMDB0254589 (Gibberellin A4 methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra