Metabolite 6-beta-hydroxybudesonide

Name

6-beta-hydroxybudesonide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 446.5333
Monoisotopic: 446.230453442

Chemical Formula

C₂₅H₃₄O₇

InChI Key

JBVVDXJXIDYDMF-QNOBRMIYSA-N

InChI

InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3/t14?,15?,17-,18+,20?,21?,22?,23+,24+,25-/m1/s1

IUPAC Name

(8S,9S,11S,13R,19R)-11,19-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

SMILES

CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

Reactions

Budesonide

6-beta-hydroxybudesonide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-1940400000-e034a283d142e57d7bbf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r2-0001900000-b56219bf5a948ae3fb5a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0002900000-c16dfee82d8646dab136
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0101-0438900000-7e3bc5675e3f90a499f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p2-2005900000-3d9367b634732fd2d9d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9020000000-a08746c49e37611d2f75
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-3988100000-9b2dc6d77809a4e518e4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.7550413	predicted	DarkChem Lite v0.1.0
[M-H]-	211.2995	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.2923413	predicted	DarkChem Lite v0.1.0
[M+H]+	213.4229	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.2661413	predicted	DarkChem Lite v0.1.0
[M+Na]+	219.69566	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061106

Predicted Properties

Property	Value	Source
Water Solubility	0.326 mg/mL	ALOGPS
logP	1.4	ALOGPS
logP	1.5	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.68	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	113.29 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	117.63 m³·mol^-1	Chemaxon
Polarizability	46.62 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-beta-hydroxybudesonide

Structure for 6-beta-hydroxybudesonide

Collision Cross Sections (CCS)