Metabolite 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated)

Name

4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 392.404
Monoisotopic: 392.147117733

Chemical Formula

C₂₀H₂₄O₈

InChI Key

ZCZHFUPCKXNQEX-KRPYDLPLSA-N

InChI

InChI=1S/C20H24O8/c1-10(21)2-3-11-4-5-13-9-14(7-6-12(13)8-11)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h4-10,15-18,20-24H,2-3H2,1H3,(H,25,26)/t10?,15-,16-,17+,18-,20?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[6-(3-hydroxybutyl)naphthalen-2-yl]oxy}oxane-2-carboxylic acid

SMILES

CC(O)CCC1=CC2=C(C=C1)C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002e-0629000000-34981a226ecd9b226c39
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006w-0619000000-3e36a0bb3cedbe208ebd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-0419000000-203b3126e8c62c9560cf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-3619000000-e01a91bbe23302b68c12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0935000000-bb7b3e7c6cb6a7bff842
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1943000000-4147dfceeb63a197b707

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.51675	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.91232	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.22932	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.622 mg/mL	ALOGPS
logP	0.8	ALOGPS
logP	1.09	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.45	Chemaxon
pKa (Strongest Basic)	-2.5	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	6	Chemaxon
Refractivity	97.09 m³·mol^-1	Chemaxon
Polarizability	40.52 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	Yes	Chemaxon

Metabolite 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated)

Structure for 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated)

Collision Cross Sections (CCS)