Metabolite 3'-hydroxygenistein

Name
3'-hydroxygenistein
Description
Not Available
Structure
Synonyms
Not Available
UNII
LU8UZM1T51
CAS number
Not Available
Weight
Average: 286.2363
Monoisotopic: 286.047738052
Chemical Formula
C15H10O6
InChI Key
IOYHCQBYQJQBSK-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H
IUPAC Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
SMILES
OC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C(O)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-0390000000-360652882f44b694b8a2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-93d86a94f09d51c7832f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-745d91d54b0abfa14f5d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-6416d6bf11a97df39718
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ea37e20b7482f12866aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0190000000-b4d5034649cf205f1691
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-1290000000-9c9274419f1b792291ed
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.5959465
predicted
DarkChem Lite v0.1.0
[M-H]-175.4923465
predicted
DarkChem Lite v0.1.0
[M-H]-176.6308465
predicted
DarkChem Lite v0.1.0
[M-H]-165.31453
predicted
DeepCCS 1.0 (2019)
[M+H]+179.4004465
predicted
DarkChem Lite v0.1.0
[M+H]+177.2573465
predicted
DarkChem Lite v0.1.0
[M+H]+177.2910465
predicted
DarkChem Lite v0.1.0
[M+H]+167.67271
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.7986465
predicted
DarkChem Lite v0.1.0
[M+Na]+177.2663465
predicted
DarkChem Lite v0.1.0
[M+Na]+176.4760465
predicted
DarkChem Lite v0.1.0
[M+Na]+174.02942
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0041658
KEGG Compound
C10510
ChemSpider
4445113
BindingDB
50025463
ChEBI
69437
ChEMBL
CHEMBL241609
ZINC
ZINC000006092209
Predicted Properties
PropertyValueSource
Water Solubility0.14 mg/mLALOGPS
logP2.64ALOGPS
logP2.77Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.54Chemaxon
pKa (Strongest Basic)-5.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.22 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity73.66 m3·mol-1Chemaxon
Polarizability27.53 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon