Metabolite R-Warfarin-S-Alcohol

Name

R-Warfarin-S-Alcohol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 310.3438
Monoisotopic: 310.120509064

Chemical Formula

C₁₉H₁₈O₄

InChI Key

ZUJMMGHIYSAEOU-SWLSCSKDSA-N

InChI

InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m0/s1

IUPAC Name

4-hydroxy-3-[(1R)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one

SMILES

[H][C@@](C)(O)C[C@]([H])(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

Reactions

Warfarin

R-Warfarin-R-Alcohol, R-Warfarin-S-Alcohol, S-Warfarin-R-Alcohol, and S-Warfarin-S-Alcohol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fdn-2490000000-779de936a2ce078266f5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-029x-5895000000-2fa0fc79b806ffd0f9d6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0149000000-4d1b62720ba969626edf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01qc-0982000000-4c64ae66ad376dad871d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-3492000000-9ac653de581ea4619876
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1920000000-dcbbaf992e9ffdec75a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-2900000000-83eb0340fbe6bb462d03
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-029x-5895000000-2fa0fc79b806ffd0f9d6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0149000000-4d1b62720ba969626edf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01qc-0982000000-4c64ae66ad376dad871d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-3492000000-9ac653de581ea4619876
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1920000000-dcbbaf992e9ffdec75a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-2900000000-83eb0340fbe6bb462d03
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.2507202	predicted	DarkChem Lite v0.1.0
[M-H]-	169.44785	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.2507202	predicted	DarkChem Lite v0.1.0
[M-H]-	169.44785	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.0651202	predicted	DarkChem Lite v0.1.0
[M+H]+	171.80586	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.0651202	predicted	DarkChem Lite v0.1.0
[M+H]+	171.80586	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.2480202	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.35493	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.2480202	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.35493	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 25059171
BindingDB: 50408931
ZINC: ZINC000100037009

Predicted Properties

Property	Value	Source
Water Solubility	0.0806 mg/mL	ALOGPS
logP	2.59	ALOGPS
logP	2.72	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.63	Chemaxon
pKa (Strongest Basic)	-2.5	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	66.76 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	87.99 m³·mol^-1	Chemaxon
Polarizability	32.82 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite R-Warfarin-S-Alcohol

Structure for R-Warfarin-S-Alcohol

Collision Cross Sections (CCS)