Metabolite 4'-Hydroxy-R-phenprocoumon

Name
4'-Hydroxy-R-phenprocoumon
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 296.3172
Monoisotopic: 296.104859
Chemical Formula
C18H16O4
InChI Key
ZPNYHQZRGWFLST-CYBMUJFWSA-N
InChI
InChI=1S/C18H16O4/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3/t13-/m1/s1
IUPAC Name
4-hydroxy-3-[(1R)-1-(4-hydroxyphenyl)propyl]-2H-chromen-2-one
SMILES
CC[C@H](C1=CC=C(O)C=C1)C1=C(O)C2=CC=CC=C2OC1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0170-2390000000-f3565c8c09ab643c8ab7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0290000000-e7a19b123e77a9b1b96a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-2bcc9a3140b2eb4ed1a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0960000000-1ed04f9e3659b1551f5e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-c312c9246f456a6100b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4910000000-4fdc9e2ea01ad26f912b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07y4-6910000000-5f99c518cdd486e48cf6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.8225185
predicted
DarkChem Lite v0.1.0
[M-H]-180.8225185
predicted
DarkChem Lite v0.1.0
[M-H]-168.34462
predicted
DeepCCS 1.0 (2019)
[M-H]-168.34462
predicted
DeepCCS 1.0 (2019)
[M+H]+182.5071185
predicted
DarkChem Lite v0.1.0
[M+H]+182.5071185
predicted
DarkChem Lite v0.1.0
[M+H]+170.70276
predicted
DeepCCS 1.0 (2019)
[M+H]+170.70276
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.1317185
predicted
DarkChem Lite v0.1.0
[M+Na]+180.1317185
predicted
DarkChem Lite v0.1.0
[M+Na]+176.79591
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.79591
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060885
ChemSpider
30778603
ZINC
ZINC000005599377
Predicted Properties
PropertyValueSource
Water Solubility0.0301 mg/mLALOGPS
logP3.89ALOGPS
logP3.43Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)5.47Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity83.62 m3·mol-1Chemaxon
Polarizability30.98 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon