Np mrd loader

Record Information
Version2.0
Created at2022-03-17 19:33:41 UTC
Updated at2022-03-17 19:33:41 UTC
NP-MRD IDNP0045668
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A116
DescriptionGibberellin A116, also known as GA12 or gibberellin-a-12, 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. Thus, gibberellin A116 is considered to be an isoprenoid lipid molecule. Gibberellin A116 is found in Allium cepa , Arabidopsis thaliana, Camellia sinensis , Castanea henryi , Catharanthus roseus , Cucurbita maxima , Dioscorea oppositifolia, Dioscorea polystachya, Fragaria x ananassa Duch.cv.Elsanta, Fusarium fujikuroi, Helianthus annuus , Lilium elegans, Lilium longiflorum, Malus domestica , Malva sylvestris , Marah macrocarpa, Marah macrocarpus, Ornithogalum thyrsoides, Orobanche minor, Picea abies , Pinus sylvestris , Pisum sativum , Saponaria glutinosa, Sechium edule , Silene armeria, Spinacia oleracea , Taiwania cryptomerioides, Thlaspi arvense , Trachyspermum ammi , Triticum aestivum and Zea mays . Gibberellin A116 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
GA12ChEBI
Gibberellin 12ChEBI
Gibberellin-a-12ChEBI
Chemical FormulaC20H28O4
Average Mass332.4339 Da
Monoisotopic Mass332.19876 Da
IUPAC Name(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
Traditional Namegibberellin A12
CAS Registry Number1164-45-0
SMILES
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O
InChI Identifier
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1
InChI KeyUJFQJDAESQJXTG-UFUZVNNQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaPlant
Arabidopsis thalianaPlant
Camellia sinensisPlant
Castanea henryiPlant
Catharanthus roseusPlant
Cucurbita maximaPlant
Dioscorea oppositifoliaLOTUS Database
Dioscorea polystachyaPlant
Fragaria x ananassa Duch.cv.ElsantaPlant
Fusarium fujikuroiFungi
Helianthus annuus L.Plant
Lilium elegansPlant
Lilium longiflorumPlant
Malus domesticaPlant
Malva sylvestrisPlant
Marah macrocarpaLOTUS Database
Marah macrocarpusPlant
Ornithogalum thyrsoidesPlant
Orobanche minorPlant
Picea abiesPlant
Pinus sylvestrisPlant
Pisum sativumPlant
Raphanus sativusFooDB
Saponaria glutinosaLOTUS Database
Sechium edulePlant
Silene armeriaPlant
Spinacia oleraceaPlant
Taiwania cryptomerioidesPlant
Thlaspi arvensePlant
Trachyspermum ammi-
Triticum aestivumPlant
Zea mays L.Plant
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
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.27ALOGPS
logP3.59ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89 m³·mol⁻¹ChemAxon
Polarizability36.21 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001605
KNApSAcK IDC00000012
Chemspider IDNot Available
KEGG Compound IDC11857
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443450
PDB IDNot Available
ChEBI ID30088
Good Scents IDNot Available
References
General ReferencesNot Available