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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:02 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032820
Secondary Accession Numbers
  • HMDB32820
Metabolite Identification
Common NameGibberellin A115
DescriptionGibberellin A115, also known as GA115, belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position. Based on a literature review a small amount of articles have been published on Gibberellin A115.
Structure
Data?1595354999
Synonyms
ValueSource
(1R,2S,3S,4R,8R,9R,11S,12R)-8-Formyl-11-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0,.0,]pentadecane-2,4-dicarboxylateHMDB
GA115HMDB
Gibberellin A115HMDB
Chemical FormulaC20H26O6
Average Molecular Weight362.422
Monoisotopic Molecular Weight362.172938557
IUPAC Name(1R,2S,3S,4R,8R,9R,11S,12R)-8-formyl-11-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
Traditional Name(1R,2S,3S,4R,8R,9R,11S,12R)-8-formyl-11-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
CAS Registry Number137694-17-8
SMILES
[H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O
InChI Identifier
InChI=1S/C20H26O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1
InChI KeyABTNJGAZZKYLLD-SQLMURCQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC20-gibberellin 6-carboxylic acids
Alternative Parents
Substituents
  • Gibberellane-6-carboxylic acid
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility1.18 g/LALOGPS
logP1.25ALOGPS
logP1.31ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity91.39 m³·mol⁻¹ChemAxon
Polarizability37.08 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-217.50730932474
DeepCCS[M+Na]+192.41530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gibberellin A115[H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O3945.5Standard polar33892256
Gibberellin A115[H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O2648.4Standard non polar33892256
Gibberellin A115[H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O2973.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gibberellin A115,1TMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2779.7Semi standard non polar33892256
Gibberellin A115,1TMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2771.5Semi standard non polar33892256
Gibberellin A115,1TMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2792.3Semi standard non polar33892256
Gibberellin A115,2TMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2756.4Semi standard non polar33892256
Gibberellin A115,2TMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2746.1Semi standard non polar33892256
Gibberellin A115,2TMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2802.9Semi standard non polar33892256
Gibberellin A115,3TMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2769.6Semi standard non polar33892256
Gibberellin A115,1TBDMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2995.3Semi standard non polar33892256
Gibberellin A115,1TBDMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3020.6Semi standard non polar33892256
Gibberellin A115,1TBDMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3036.4Semi standard non polar33892256
Gibberellin A115,2TBDMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3234.3Semi standard non polar33892256
Gibberellin A115,2TBDMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3220.3Semi standard non polar33892256
Gibberellin A115,2TBDMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3290.5Semi standard non polar33892256
Gibberellin A115,3TBDMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3467.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gibberellin A115 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A115 10V, Negative-QTOFsplash10-03xr-0009000000-3c79a6e662ae3984c13b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A115 20V, Negative-QTOFsplash10-03dr-0039000000-c1f5702b1ecd9dd917de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A115 40V, Negative-QTOFsplash10-01xy-2905000000-f41bb615f26702d02ea72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A115 10V, Positive-QTOFsplash10-03dj-0029000000-54cca06d5f7ce10b36f22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A115 20V, Positive-QTOFsplash10-00kr-0069000000-7ce188d7bdf081e7159c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A115 40V, Positive-QTOFsplash10-014j-2239000000-5f5fa1ab90773c4162e52021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB010796
KNApSAcK IDC00007875
Chemspider ID103884573
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15386743
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.