Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:00:45 UTC
Update Date2022-08-12 20:09:26 UTC
Metabolite IDMMDBc0055626
Metabolite Identification
Common Name7-oxotaurolithocholic acid
Description7-oxotaurolithocholate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 7-oxotaurolithocholate.
Structure
Synonyms
ValueSource
2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonateChEBI
7-KetotaurolithocholateChEBI
N-(3alpha-Hydroxy-7-oxo-5beta-cholan-24-oyl)taurine(1-)ChEBI
2-{[(3a,5b)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonateGenerator
2-{[(3a,5b)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acidGenerator
2-{[(3a,5b)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonateGenerator
2-{[(3a,5b)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acidGenerator
2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acidGenerator
2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonateGenerator
2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acidGenerator
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonateGenerator
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acidGenerator
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonateGenerator
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acidGenerator
7-Ketotaurolithocholic acidGenerator
N-(3a-Hydroxy-7-oxo-5b-cholan-24-oyl)taurine(1-)Generator
N-(3Α-hydroxy-7-oxo-5β-cholan-24-oyl)taurine(1-)Generator
7-Oxotaurolithocholic acidGenerator
Molecular FormulaC26H42NO6S
Average Mass496.68
Monoisotopic Mass496.27383283
IUPAC Name(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanecarboximidate
Traditional Name(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC([O-])=NCCS(O)(=O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChI Identifier
InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1
InChI KeyQNRIYEYAHVEGQJ-SWQVIYSDSA-M