Metabolite Cholic acid glucuronide

Name

Cholic acid glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

EBS4S6OAM3

CAS number

Not Available

Weight

Average: 584.6955
Monoisotopic: 584.319662378

Chemical Formula

C₃₀H₄₈O₁₁

InChI Key

RBLDVEUUCHVWMW-SXYQVCRBSA-N

InChI

InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-1-[(2R)-4-carboxybutan-2-yl]-4,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O

Reactions

Cholic Acid

Cholic acid glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-02ti-3154190000-0d56024935c05435de9a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000090000-6b004cd9fc1f3b17158d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0000090000-913205d3b8ef6efd5249
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3169070000-cada307b50d74de2c7ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00sj-3200490000-0e4e968d33a42b6a9bf6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-6416920000-1a7d4acea6ea3b967a85
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-6302930000-aa33c604c20fef35cfdd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	237.0875905	predicted	DarkChem Lite v0.1.0
[M-H]-	221.52141	predicted	DeepCCS 1.0 (2019)
[M+H]+	236.8013905	predicted	DarkChem Lite v0.1.0
[M+H]+	223.39119	predicted	DeepCCS 1.0 (2019)
[M+Na]+	237.2103905	predicted	DarkChem Lite v0.1.0
[M+Na]+	229.57408	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0002577
ChemSpider: 13628368
ChEBI: 137056

Predicted Properties

Property	Value	Source
Water Solubility	0.458 mg/mL	ALOGPS
logP	0.93	ALOGPS
logP	1.03	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.43	Chemaxon
pKa (Strongest Basic)	-0.19	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	194.21 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	143.07 m³·mol^-1	Chemaxon
Polarizability	62.53 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Cholic acid glucuronide

Structure for Cholic acid glucuronide

Collision Cross Sections (CCS)