Metabolite 4-Hydroxyandrostenedione glucuronide

Name

4-Hydroxyandrostenedione glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 478.5321
Monoisotopic: 478.220282686

Chemical Formula

C₂₅H₃₄O₉

InChI Key

JIKFCHILHFFTSH-NRIFOQJISA-N

InChI

InChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11?,12?,13?,17-,18-,19+,21-,23+,24+,25-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(9aR,11aS)-9a,11a-dimethyl-1,7-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(=O)CC[C@]34C)C1CCC2=O

Reactions

Formestane

4-Hydroxyandrostenedione glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0itj-6234900000-7e9858fdc1726a19bad0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h09-0123900000-04a6708f654342032449
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-060518abf69b3e4ed78d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-5914600000-324c61d8f2513c4cba23
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-1564900000-e240eb179ccec8214565
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004r-1968200000-b94c8065f27310c5c058
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pi1-8496600000-1b62bfe12ab81b3d944d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.2964645	predicted	DarkChem Lite v0.1.0
[M-H]-	211.20425	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.9842645	predicted	DarkChem Lite v0.1.0
[M+H]+	213.02913	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.2013645	predicted	DarkChem Lite v0.1.0
[M+Na]+	218.63496	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010315
ChemSpider: 113673

Predicted Properties

Property	Value	Source
Water Solubility	0.648 mg/mL	ALOGPS
logP	1.49	ALOGPS
logP	1.43	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.5	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	150.59 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	117.86 m³·mol^-1	Chemaxon
Polarizability	49.34 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 4-Hydroxyandrostenedione glucuronide

Structure for 4-Hydroxyandrostenedione glucuronide

Collision Cross Sections (CCS)