6a,12a-Dihydroxylithocholic acid
PubChem CID
22833529
Structure
Molecular Formula
Synonyms
- 6a,12a-Dihydroxylithocholic acid
- 3a,6a,12a-trihydroxy-5b-cholan-24-oic acid
- 6a,12a-Dihydroxylithocholate
- 3a,6a,12a-Trihydroxycholate
- 3a,6a,12a-Trihydroxycholic acid
Molecular Weight
408.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-12-05
- Modify:2025-01-18
Description
6a,12a-Dihydroxylithocholic acid is a bile acid.
Chemical Structure Depiction
(4R)-4-[(3R,6S,8R,9S,10R,12S,13R,14S,17R)-3,6,12-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]pentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19?,20+,21+,23-,24-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
GCAHOAMXTYBLNZ-YAZNBHORSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C24H40O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
21066-18-2
- 6a,12a-Dihydroxylithocholic acid
- 3a,6a,12a-trihydroxy-5b-cholan-24-oic acid
- 6a,12a-Dihydroxylithocholate
- 3a,6a,12a-Trihydroxycholate
- 3a,6a,12a-Trihydroxycholic acid
- CHEBI:175285
- 3a,6a,12a-Trihydroxy-5b-cholan-24-oate
- (4R)-4-[(3R,6S,8R,9S,10R,12S,13R,14S,17R)-3,6,12-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]pentanoic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
408.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
408.28757437 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
408.28757437 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
98 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
637
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
10
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Solid
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Gall Bladder
- Intestine
- Kidney
- Liver
Extracellular
- ChEBI6a,12a-Dihydroxylithocholic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:175285
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/about6a,12a-Dihydroxylithocholic acidhttps://foodb.ca/compounds/FDB022095
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing6a,12a-Dihydroxylithocholic acidhttp://www.hmdb.ca/metabolites/HMDB0000527
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS