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

Name

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

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 449.456
Monoisotopic: 449.168581453

Chemical Formula

C₂₂H₂₇NO₉

InChI Key

XPLDLFJXZZHJEP-CGIRJPBUSA-N

InChI

InChI=1S/C22H27NO9/c1-11(2-3-12-4-5-14-9-15(24)7-6-13(14)8-12)31-22-19(29)17(27)18(28)20(32-22)21(30)23-10-16(25)26/h4-9,11,17-20,22,24,27-29H,2-3,10H2,1H3,(H,23,30)(H,25,26)/t11?,17-,18-,19+,20-,22?/m0/s1

IUPAC Name

2-{[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[4-(6-hydroxynaphthalen-2-yl)butan-2-yl]oxy}oxan-2-yl]formamido}acetic 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)NCC(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0921800000-b601bac0e0e719e00a33
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-6430900000-c6c03d75eea04f39583a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0910000000-17f7d97ee30b97da39d0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-4943500000-ad37725af28f195ad99a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zgi-0911000000-22400ad0f36e5db7f0c7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-3921000000-ac3eb8cfff7f22b685cb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.73018	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.10939	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.13275	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.766 mg/mL	ALOGPS
logP	1.22	ALOGPS
logP	0.49	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.27	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	165.78 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	110.16 m³·mol^-1	Chemaxon
Polarizability	45.7 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	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) glycine conjugate

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

Collision Cross Sections (CCS)