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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:59:06 UTC
Update Date2022-03-07 02:54:20 UTC
HMDB IDHMDB0035045
Secondary Accession Numbers
  • HMDB35045
Metabolite Identification
Common NameGibberellin A39
DescriptionGibberellin A39 (GA39) belongs to the class of organic compounds known as C20-gibberellin 20-carboxylic acids. These are C20-gibberellins with a carboxyl group at the 6-position. Gibberellin A39 is found in fruits. Gibberellin A39 is a constituent of the seeds of Cucurbita pepo and Cucurbita maxima.
Structure
Data?1595450692
Synonyms
ValueSource
GA39HMDB
Gibberellin A39HMDB
Chemical FormulaC20H26O8
Average Molecular Weight394.42
Monoisotopic Molecular Weight394.162767797
IUPAC Name(1R,2S,3S,4S,5S,8R,9R,11S,12R)-5,11-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4,8-tricarboxylic acid
Traditional Name(1R,2S,3S,4S,5S,8R,9R,11S,12R)-5,11-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4,8-tricarboxylic acid
CAS Registry Number57672-81-8
SMILES
[H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CC[C@H](O)[C@@]1(C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C20H26O8/c1-8-6-19-7-9(8)10(21)5-11(19)20(17(27)28)4-3-12(22)18(2,16(25)26)14(20)13(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/t9-,10+,11-,12+,13-,14-,18-,19+,20-/m1/s1
InChI KeyLKLDZCIWUDJQCF-OZPHONOWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c20-gibberellin 20-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 20-carboxylic acids
Alternative Parents
Substituents
  • Gibberellane-20-carboxylic acid
  • Gibberellane-6-carboxylic acid
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Hydroxy acid
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
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 Solubility5.99 g/LALOGPS
logP0.14ALOGPS
logP0.24ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area152.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.83 m³·mol⁻¹ChemAxon
Polarizability38.64 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]-219.36830932474
DeepCCS[M+Na]+193.34930932474
AllCCS[M+H]+188.332859911
AllCCS[M+H-H2O]+186.032859911
AllCCS[M+NH4]+190.532859911
AllCCS[M+Na]+191.132859911
AllCCS[M-H]-191.532859911
AllCCS[M+Na-2H]-191.632859911
AllCCS[M+HCOO]-191.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gibberellin A39[H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CC[C@H](O)[C@@]1(C)C(O)=O)C(O)=O4657.9Standard polar33892256
Gibberellin A39[H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CC[C@H](O)[C@@]1(C)C(O)=O)C(O)=O2853.2Standard non polar33892256
Gibberellin A39[H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CC[C@H](O)[C@@]1(C)C(O)=O)C(O)=O3278.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gibberellin A39,1TMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2985.9Semi standard non polar33892256
Gibberellin A39,1TMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2998.4Semi standard non polar33892256
Gibberellin A39,1TMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3011.7Semi standard non polar33892256
Gibberellin A39,1TMS,isomer #4C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O3024.9Semi standard non polar33892256
Gibberellin A39,1TMS,isomer #5C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3008.4Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2949.6Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #10C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O3003.3Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2921.9Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2941.4Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #4C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2937.3Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #5C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2982.8Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #6C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2967.7Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #7C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C3003.5Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #8C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2968.8Semi standard non polar33892256
Gibberellin A39,2TMS,isomer #9C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2981.2Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2938.4Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #10C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2971.0Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2964.1Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2959.2Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #4C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2929.3Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #5C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2925.2Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #6C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2957.1Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #7C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2959.2Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #8C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2991.9Semi standard non polar33892256
Gibberellin A39,3TMS,isomer #9C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2976.0Semi standard non polar33892256
Gibberellin A39,4TMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2961.9Semi standard non polar33892256
Gibberellin A39,4TMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2954.1Semi standard non polar33892256
Gibberellin A39,4TMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2969.7Semi standard non polar33892256
Gibberellin A39,4TMS,isomer #4C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2953.5Semi standard non polar33892256
Gibberellin A39,4TMS,isomer #5C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C3011.4Semi standard non polar33892256
Gibberellin A39,5TMS,isomer #1C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C)CC[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C3009.5Semi standard non polar33892256
Gibberellin A39,1TBDMS,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)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3207.1Semi standard non polar33892256
Gibberellin A39,1TBDMS,isomer #2C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3240.2Semi standard non polar33892256
Gibberellin A39,1TBDMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3232.1Semi standard non polar33892256
Gibberellin A39,1TBDMS,isomer #4C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3269.0Semi standard non polar33892256
Gibberellin A39,1TBDMS,isomer #5C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3255.0Semi standard non polar33892256
Gibberellin A39,2TBDMS,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)O[Si](C)(C)C(C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3422.3Semi standard non polar33892256
Gibberellin A39,2TBDMS,isomer #10C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3479.3Semi standard non polar33892256
Gibberellin A39,2TBDMS,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)O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3370.5Semi standard non polar33892256
Gibberellin A39,2TBDMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3405.9Semi standard non polar33892256
Gibberellin A39,2TBDMS,isomer #4C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3387.3Semi standard non polar33892256
Gibberellin A39,2TBDMS,isomer #5C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3457.8Semi standard non polar33892256
Gibberellin A39,2TBDMS,isomer #6C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3424.4Semi standard non polar33892256
Gibberellin A39,2TBDMS,isomer #7C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[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)C3472.4Semi standard non polar33892256
Gibberellin A39,2TBDMS,isomer #8C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3431.1Semi standard non polar33892256
Gibberellin A39,2TBDMS,isomer #9C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3450.2Semi standard non polar33892256
Gibberellin A39,3TBDMS,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)O[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3596.6Semi standard non polar33892256
Gibberellin A39,3TBDMS,isomer #10C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3635.8Semi standard non polar33892256
Gibberellin A39,3TBDMS,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)O[Si](C)(C)C(C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3621.6Semi standard non polar33892256
Gibberellin A39,3TBDMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3605.2Semi standard non polar33892256
Gibberellin A39,3TBDMS,isomer #4C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3594.8Semi standard non polar33892256
Gibberellin A39,3TBDMS,isomer #5C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3581.5Semi standard non polar33892256
Gibberellin A39,3TBDMS,isomer #6C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O)[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)C3601.1Semi standard non polar33892256
Gibberellin A39,3TBDMS,isomer #7C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3615.0Semi standard non polar33892256
Gibberellin A39,3TBDMS,isomer #8C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O)[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)C3647.6Semi standard non polar33892256
Gibberellin A39,3TBDMS,isomer #9C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C(C)(C)C)[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)C3645.7Semi standard non polar33892256
Gibberellin A39,4TBDMS,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)O[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3790.9Semi standard non polar33892256
Gibberellin A39,4TBDMS,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)O[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3786.4Semi standard non polar33892256
Gibberellin A39,4TBDMS,isomer #3C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O)[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)C3799.0Semi standard non polar33892256
Gibberellin A39,4TBDMS,isomer #4C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C(=O)O)CC[C@H](O[Si](C)(C)C(C)(C)C)[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)C3792.9Semi standard non polar33892256
Gibberellin A39,4TBDMS,isomer #5C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[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)C3825.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gibberellin A39 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 A39 10V, Positive-QTOFsplash10-0002-0009000000-12b07aa1e05a2e79015a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A39 20V, Positive-QTOFsplash10-053s-0009000000-dcfaca43c21b4e97174b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A39 40V, Positive-QTOFsplash10-00pi-0209000000-04702f0be355c890a6c42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A39 10V, Negative-QTOFsplash10-0f89-0009000000-8dd62f1962e2059920382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A39 20V, Negative-QTOFsplash10-0zfr-0009000000-13e5435e49018d4e263c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A39 40V, Negative-QTOFsplash10-0f6x-4619000000-62c6a0f80c226b9f0b8f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB013662
KNApSAcK IDC00000039
Chemspider ID10222090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21596346
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.