Metabolite 1-Quinol glucuronide

Name

1-Quinol glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 370.3942
Monoisotopic: 370.162767808

Chemical Formula

C₁₈H₂₆O₈

InChI Key

OCSNDZGMSQTRGL-RUKPJNHUSA-N

InChI

InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13-,14+,16-,18+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-bis(propan-2-yl)phenoxy]oxane-2-carboxylic acid

SMILES

CC(C)C1=CC(O)=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-e77d7861860c3c5462b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0umi-0918000000-4a012a8c21929fa790ed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-40f583088642f9d873c9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mo-6649000000-442c4132f5b016ed6d81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0960000000-ac08cd73e5a3c28b9bff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054n-2911000000-57a7abf2f496b9b8e51e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.90425	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.29982	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.65973	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 32696723
ZINC: ZINC000022061035

Predicted Properties

Property	Value	Source
Water Solubility	3.6 mg/mL	ALOGPS
logP	1.38	ALOGPS
logP	1.91	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.56	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	136.68 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	90.41 m³·mol^-1	Chemaxon
Polarizability	37.7 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 1-Quinol glucuronide

Structure for 1-Quinol glucuronide

Collision Cross Sections (CCS)