Metabolite Hydromorphone-3-glucuronide

Name

Hydromorphone-3-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 461.4618
Monoisotopic: 461.168581467

Chemical Formula

C₂₃H₂₇NO₉

InChI Key

VLSHIBYUEOPPRX-UHFFFAOYSA-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)

IUPAC Name

3,4,5-trihydroxy-6-({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

CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CCC4=O)=C35

Reactions

Hydromorphone

Hydromorphone-3-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052f-9115300000-41b734f563de5fe5e36a
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]-	210.1585993	predicted	DarkChem Lite v0.1.0
[M-H]-	193.0237	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.8374993	predicted	DarkChem Lite v0.1.0
[M+H]+	195.41835	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.9589993	predicted	DarkChem Lite v0.1.0
[M+Na]+	201.63506	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060824
ChemSpider: 19530702

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	45.25 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-3-glucuronide

Structure for Hydromorphone-3-glucuronide

Collision Cross Sections (CCS)