Metabolite Hydromorphone glucuronide conjugate

Name

Hydromorphone glucuronide conjugate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 461.467
Monoisotopic: 461.168581453

Chemical Formula

C₂₃H₂₇NO₉

InChI Key

VLSHIBYUEOPPRX-RHWHCFBYSA-N

InChI

InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15-,16-,17+,19-,20-,22?,23-/m0/s1

IUPAC Name

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

SMILES

[H][C@@]12OC3=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O

Reactions

Hydrocodone

Hydromorphone
- Hydromorphone
  
  6-α-hydromorphol and 6-β-hydromorphol
  - 6-β-hydromorphol
    
    6-β-hydromorphol glucuronide conjugate 1 and 6-β-hydromorphol glucuronide conjugate 2
  - 6-α-hydromorphol
    
    6-α-hydromorphol glucuronide conjugate 1 and 6-α-hydromorphol glucuronide conjugate 2
- Hydromorphone
  
  Hydromorphone glucuronide conjugate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0020900000-5100d9ddf2abaa51e0a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-e2b25f0fac095712beb7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xu-0110900000-d42d1b88ac3070ffd07a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-3225900000-4371d7baa11765a1c020
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0139400000-acc3e770cd514cb89c27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06sr-4398400000-f51719f714ed6fde847f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.712	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.5369	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.32481	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	10.5 mg/mL	ALOGPS
logP	-0.28	ALOGPS
logP	-2.9	Chemaxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.68	Chemaxon
pKa (Strongest Basic)	9.15	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	145.99 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	110.27 m³·mol^-1	Chemaxon
Polarizability	45.41 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 Hydromorphone glucuronide conjugate

Structure for Hydromorphone glucuronide conjugate

Collision Cross Sections (CCS)