Metabolite Tetrahydroaldosterone-3-glucuronide

Name

Tetrahydroaldosterone-3-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 540.5999
Monoisotopic: 540.257062122

Chemical Formula

C₂₇H₄₀O₁₁

InChI Key

CGIURIOFMWUPSV-RUQPETGGSA-N

InChI

InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18?,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1

IUPAC Name

(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid

SMILES

[H][C@@]12CC3(C(O)O1)C(CC[C@@H]3C(=O)CO)C1CCC3CC(CC[C@]3(C)C21)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O

Reactions

Aldosterone

Tetrahydroaldosterone-3-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ab9-6103690000-14047f2bdb0ef3dd341e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-0008190000-ab71b6380aa5893bf592
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0001290000-c779e7c5268489f53905
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-0049010000-0ea42b17baec52b0ca68
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05ar-6102950000-66e99204313ea1915374
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002g-0219210000-8256cb56f5d18b7b6e01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zi9-7303910000-5b1923c8bd0bbcbbecbd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	229.683745	predicted	DarkChem Lite v0.1.0
[M-H]-	220.00374	predicted	DeepCCS 1.0 (2019)
[M+H]+	231.469145	predicted	DarkChem Lite v0.1.0
[M+H]+	221.89915	predicted	DeepCCS 1.0 (2019)
[M+Na]+	229.593345	predicted	DarkChem Lite v0.1.0
[M+Na]+	228.53444	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010357
ChemSpider: 146888
ChEBI: 88728

Predicted Properties

Property	Value	Source
Water Solubility	1.49 mg/mL	ALOGPS
logP	-0.06	ALOGPS
logP	-0.073	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.47	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	183.21 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	127.78 m³·mol^-1	Chemaxon
Polarizability	56.26 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Tetrahydroaldosterone-3-glucuronide

Structure for Tetrahydroaldosterone-3-glucuronide

Collision Cross Sections (CCS)