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

Name

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

CAAIHLAVWBMMAA-KRPYDLPLSA-N

InChI

InChI=1S/C20H24O8/c1-10(27-20-17(24)15(22)16(23)18(28-20)19(25)26)2-3-11-4-5-13-9-14(21)7-6-12(13)8-11/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-{[4-(6-hydroxynaphthalen-2-yl)butan-2-yl]oxy}oxane-2-carboxylic acid

SMILES

CC(CCC1=CC2=C(C=C1)C=C(O)C=C2)OC1O[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	splash10-0005-0914000000-62e1f38cb19c1e3363ba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-0297000000-d33c4e7367fc0afbe136
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-4923000000-59d4b6b43587b64f814b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0921000000-8db257fa8eb521102cbc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-2921000000-c9c4bced3e0315be36dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pbd-0943000000-26004a0b09b0fb199593

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.04759	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.44316	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.8758	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.625 mg/mL	ALOGPS
logP	1.83	ALOGPS
logP	1.59	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.54	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	6	Chemaxon
Refractivity	97.36 m³·mol^-1	Chemaxon
Polarizability	40.26 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 (2-OH conjugated)

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

Collision Cross Sections (CCS)