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(3R)-3-Hydroxyacyl-[acyl-carrier protein] (M2MDB005550)

Record Information
Version2.0
Creation Date2015-06-08 15:40:34 -0600
Update Date2015-08-05 16:22:05 -0600
Secondary Accession Numbers
  • ECMDB23875
Identification
Name:(3R)-3-Hydroxyacyl-[acyl-carrier protein]
DescriptionAn acyl-[acyl-carrier protein] where the acyl group is substituted at the pro-3R position by a hydroxy group
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone
  • 3,7-Di-O-methylquercetin
  • 3,7-O-Dimethylquercetin
  • 5,3',4'-Trihydroxy-3,7-dimethoxyflavone
Chemical Formula:C17H14O7
Weight:Average: 330.2889
Monoisotopic: 330.073952802
InChI Key:LUJAXSNNYBCFEE-UHFFFAOYSA-N
InChI:InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
CAS number:Not Available
IUPAC Name:2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one
Traditional IUPAC Name:DTHF
SMILES:COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 3-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • 3-methoxychromone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Catechol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP3ALOGPS
logP2.42ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.14ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.1 m³·mol⁻¹ChemAxon
Polarizability32.5 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
(3R)-3-Hydroxyacyl-[acyl-carrier protein] <> trans-2,3-Dehydroacyl-[acyl-carrier protein] + Water
(3R)-3-Hydroxyacyl-[acyl-carrier protein] + NADP <> 3-Oxoacyl-[acyl-carrier protein] + NADPH + Hydrogen ion
SMPDB Pathways:
Biotin metabolismPW000762 ThumbThumb?image type=greyscaleThumb?image type=simple
Fatty acid biosynthesisPW000900 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0978000000-eeeff56fb07662694cefView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00e9-1190860000-e381be0098428c86c795View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-014i-0049000000-ee6942808d682ae1f3f4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Negativesplash10-022m-0091000000-0d430711ff8041f6baf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-b1b9025659457ed1c2c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0129000000-faaeae6327674303ed20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-6891000000-4f270f5e3fc12be0a7acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-8cd703229266c3a33f65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0039000000-1977dde9a80a0de7ba30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-4952000000-b4428d310259a1a06026View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-94df14feb4c3b9732e12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0319000000-9cda16d3aabdabf66a2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-1931000000-741486570aa31ac08c1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-6e7c1f722f7f2751ab68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-3e4ce50ed30364f443a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1904000000-359a272df31c1dee1bd3View in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID18010
HMDB IDHMDB0029263
Pubchem Compound ID5280417
Kegg IDC01271
ChemSpider ID4444090
Wikipedia IDNot Available
BioCyc IDNot Available