Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:00:41 UTC
Update Date2022-08-12 20:09:26 UTC
Metabolite IDMMDBc0055623
Metabolite Identification
Common Name7-oxo-taurodeoxycholic acid
Description7-oxotaurodeoxycholate belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 7-oxotaurodeoxycholate.
Structure
Synonyms
ValueSource
2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonateChEBI
7-KetotaurodeoxycholateChEBI
7-oxo-TaurodeoxycholateChEBI
N-(3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oyl)taurine(1-)ChEBI
2-{[(3a,5b,12a)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonateGenerator
2-{[(3a,5b,12a)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acidGenerator
2-{[(3a,5b,12a)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonateGenerator
2-{[(3a,5b,12a)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acidGenerator
2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acidGenerator
2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonateGenerator
2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acidGenerator
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonateGenerator
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acidGenerator
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonateGenerator
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acidGenerator
7-Ketotaurodeoxycholic acidGenerator
7-oxo-Taurodeoxycholic acidGenerator
N-(3a,12a-Dihydroxy-7-oxo-5b-cholan-24-oyl)taurine(1-)Generator
N-(3Α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)taurine(1-)Generator
7-Oxotaurodeoxycholic acidGenerator
Molecular FormulaC26H42NO7S
Average Mass512.68
Monoisotopic Mass512.26874745
IUPAC Name(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-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,16S)-5,16-dihydroxy-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])C[C@]([H])(O)[C@]12C
InChI Identifier
InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1
InChI KeyVXWYZDSFMHCNQA-UUGCEIAESA-M