Sodium glycocholate hydrate
PubChem CID
23702132
Structure
Molecular Formula
Synonyms
- Sodium glycocholate hydrate
- Glycocholic acid sodium salt hydrate
- 338950-81-5
- 207614-05-9
- MLS001332642
Molecular Weight
505.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
- Create:2008-02-05
- Modify:2025-01-11
Description
Glycocholic acid sodium salt hydrate is a bile acid glycine conjugate.
Chemical Structure Depiction
3D Conformer of Parent
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate;hydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C26H43NO6.Na.H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);;1H2/q;+1;/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;;/m1../s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
YWROUPFMHKARON-HJRQWJHVSA-M
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C26H44NNaO7
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- Sodium glycocholate hydrate
- Glycocholic acid sodium salt hydrate
- 338950-81-5
- 207614-05-9
- MLS001332642
- Glycocholic Acid Hydrate Sodium Salt
- sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate;hydrate
- Glycine, N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, sodium salt, hydrate (1:1:1)
- MFCD09037360
- CHEMBL1514342
- CHEBI:181014
- HMS2236C08
- Glycocholic acid, sodium salt hydrate
- AKOS025311088
- AS-62941
- SMR000875223
- CS-0128751
- Sodium glycocholate hydrate, >=97% (TLC)
- F20501
- G-5300
- Glycine, N-[(3|A,5|A,7|A,12|A)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, sodium salt, hydrate (1:x:x)
- Glycine, N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-, monosodium salt, monohydrate
- N-[(3|A,5|A,7|A,12|A)-3,7,12-Trihydroxy-24-oxocholan-24-yl]-Glycine sodium salt xhydrate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
505.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
505.30154702 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
505.30154702 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
131 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
766
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
11
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
466.322
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks
337.252319 100
209.132523 94.42
412.284332 73.44
319.240845 67.69
199.147369 60.32
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YWROUPFMHKARON-HJRQWJHVSA-M
- ChEBIGlycocholic acid sodium salt hydratehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:181014
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseMLS001332642-01!Sodium glycocholate hydrate863-57-0https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27YWROUPFMHKARON-HJRQWJHVSA-M%27)
- Springer Nature
- PubChem
- PATENTSCOPE (WIPO)SID 404330129https://pubchem.ncbi.nlm.nih.gov/substance/404330129
CONTENTS