Metabolite Aldosterone 18-glucuronide

Name

Aldosterone 18-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 536.5681
Monoisotopic: 536.225761994

Chemical Formula

C₂₇H₃₆O₁₁

InChI Key

OMRIQCUHVVBJKI-ACOLCOCVSA-N

InChI

InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13?,14?,15-,17-,18?,19+,20+,21-,22+,24+,25?,26+,27?/m1/s1

IUPAC Name

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

SMILES

[H][C@]12CC3(C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)O1)C(CC[C@@H]3C(=O)CO)C1CCC3=CC(=O)CC[C@]3(C)C21

Reactions

Aldosterone

Aldosterone 18-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ar0-6402690000-f6883434cd9b283dd8c2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ftv-0637090000-fbb1880df6b7b97806de
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0003090000-094710d3ccbf466dc0f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ftu-0007390000-56f1271e98f831864dfe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a74-5228890000-1570599672bcfe5661a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01w1-0908230000-84dbececd896ca7d7d9d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-9252730000-362bf60789691018c507

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.2202883	predicted	DarkChem Lite v0.1.0
[M-H]-	218.88777	predicted	DeepCCS 1.0 (2019)
[M+H]+	230.9126883	predicted	DarkChem Lite v0.1.0
[M+H]+	220.78319	predicted	DeepCCS 1.0 (2019)
[M+Na]+	230.7806883	predicted	DarkChem Lite v0.1.0
[M+Na]+	226.63582	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010345
ChemSpider: 141209
ChEBI: 88734

Predicted Properties

Property	Value	Source
Water Solubility	1.68 mg/mL	ALOGPS
logP	0.52	ALOGPS
logP	0.089	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.34	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	180.05 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	127.58 m³·mol^-1	Chemaxon
Polarizability	53.32 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 Aldosterone 18-glucuronide

Structure for Aldosterone 18-glucuronide

Collision Cross Sections (CCS)