Metabolite 6-β-hydrocodol glucuronide conjugate

Name

6-β-hydrocodol glucuronide conjugate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 477.51
Monoisotopic: 477.199881582

Chemical Formula

C₂₄H₃₁NO₉

InChI Key

WBVBRJPPWYRNPU-LVWRTQSOSA-N

InChI

InChI=1S/C24H31NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3,5,11-12,14,16-18,20-21,23,26-28H,4,6-9H2,1-2H3,(H,29,30)/t11-,12+,14+,16-,17-,18+,20-,21-,23?,24-/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid

SMILES

[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@H]2OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Hydrocodone

6-α-hydrocodol and 6-β-hydrocodol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0030900000-4e7f65b514271e51c6c6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-f79f3c3e9ee3666fbfc4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0in9-0012900000-46854064a303791254ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-4104900000-67d8112fe2966a8112f3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fai-3479400000-22fa69a7d926b5ac3b8e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zi9-5938600000-2c62238e062bda2fb2bf

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.15732	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.98221	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.81662	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.19 mg/mL	ALOGPS
logP	-0.05	ALOGPS
logP	-2.6	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.9	Chemaxon
pKa (Strongest Basic)	9.33	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	138.15 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	115.92 m³·mol^-1	Chemaxon
Polarizability	48.67 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-β-hydrocodol glucuronide conjugate

Structure for 6-β-hydrocodol glucuronide conjugate

Collision Cross Sections (CCS)