Metabolite 6-β-hydromorphol glucuronide conjugate 2

Name

6-β-hydromorphol glucuronide conjugate 2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 463.483
Monoisotopic: 463.184231518

Chemical Formula

C₂₃H₂₉NO₉

InChI Key

DSUSABDLTYJUKQ-JGDHMXMLSA-N

InChI

InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2,4,10-11,13,15-17,19-20,22,25-28H,3,5-8H2,1H3,(H,29,30)/t10-,11+,13+,15-,16-,17+,19-,20-,22?,23-/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-10-hydroxy-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(O)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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03k9-0050900000-a619d89907a60204cb0e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-e288b086154b067eed3a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01vt-0153900000-9cf7b85d6f1f65af8464
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-6113900000-b7f8222ccbed0d75e457
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-044i-0397500000-93cc148c164d3a45fca0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0c09-7819500000-a6d06fdca736cbc6c703

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.89137	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.71626	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.5523	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11.9 mg/mL	ALOGPS
logP	-0.34	ALOGPS
logP	-2.8	Chemaxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.91	Chemaxon
pKa (Strongest Basic)	9.24	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	149.15 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	111.44 m³·mol^-1	Chemaxon
Polarizability	46.52 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-hydromorphol glucuronide conjugate 2

Structure for 6-β-hydromorphol glucuronide conjugate 2

Collision Cross Sections (CCS)