taurolithocholic acid-3-sulphate (Q7688897)

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chemical compound

lithocholic acid taurine conjugate
lithocholyltaurine
taurolithocholate
taurolithocholic acid (TLCA)
Cholane ethanesulfonic acid deriv.
Lithocholic acid taurine conjugic acid
3a-Hydroxy-5b-cholanoyltaurine
2-[[(3a,5b)-3-Hydroxy-24-oxocholan-24-yl]amino]-Ethanesulfonic acid
2-[[(3a,5b)-3-Hydroxy-24-oxocholan-24-yl]amino]-Ethanesulfonate
2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
2-[(4R)-4-[(2S,5R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
N-(3a-Hydroxy-5b-cholan-24-oyl)-Taurine
3a-Hydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide
taurolithocholic acid

Language	Label	Description	Also known as
English	taurolithocholic acid-3-sulphate	chemical compound	lithocholic acid taurine conjugate lithocholyltaurine taurolithocholate taurolithocholic acid (TLCA) Cholane ethanesulfonic acid deriv. Lithocholic acid taurine conjugic acid 3a-Hydroxy-5b-cholanoyltaurine 2-[[(3a,5b)-3-Hydroxy-24-oxocholan-24-yl]amino]-Ethanesulfonic acid 2-[[(3a,5b)-3-Hydroxy-24-oxocholan-24-yl]amino]-Ethanesulfonate 2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid 2-[(4R)-4-[(2S,5R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid N-(3a-Hydroxy-5b-cholan-24-oyl)-Taurine 3a-Hydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide taurolithocholic acid

Statements

type of chemical entity

0 references

0 references

1 reference

Medical Subject Headings

MeSH descriptor ID

15 March 2018

chemical structure

Taurolithocholic acid.png
1,680 × 789; 21 KB

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483.301845 dalton

1 reference

language of work or name

Taurolithocholate (English)

3 October 2016

chemical formula

C₂₆H₄₅NO₅S

1 reference

language of work or name

Taurolithocholate (English)

3 October 2016

canonical SMILES

CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

1 reference

language of work or name

Taurolithocholate (English)

3 October 2016

isomeric SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

1 reference

language of work or name

Taurolithocholate (English)

3 October 2016

2 references

Recon 2.2: from reconstruction to model of human metabolism

A community-driven global reconstruction of human metabolism.

subject has role

cholagogues and choleretics

1 reference

Medical Subject Headings

MeSH descriptor ID

15 March 2018

Commons category

Taurolithocholic acid

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Identifiers

InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

1 reference

language of work or name

Taurolithocholate (English)

3 October 2016

QBYUNVOYXHFVKC-GBURMNQMSA-N

2 references

language of work or name

Taurolithocholate (English)

3 October 2016

ChEBI release 2020-09-01

CAS Registry Number

1 reference

CAS Common Chemistry

7 April 2021

https://commonchemistry.cas.org/detail?cas_rn=516-90-5

QBYUNVOYXHFVKC-GBURMNQMSA-N

1 reference

language of work or name

Lithocholic acid taurine conjugate (English)

3 October 2016

2 references

language of work or name

Taurolithocholate (English)

3 October 2016

matched by identifier from

QBYUNVOYXHFVKC-GBURMNQMSA-N

Reaxys registry number

3181237

1 reference

language of work or name

taurolithocholic acid (English)

3 October 2016

mapping relation type

2 references

language of work or name

taurolithocholic acid (English)

3 October 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

1 reference

language of work or name

TAUROLITHOCHOLIC ACID (English)

3 October 2016

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

QBYUNVOYXHFVKC-GBURMNQMSA-N

UniChem compound ID

1 reference

MassBank accession ID

MSBNK-BGC_Munich-RP006101

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MSBNK-BGC_Munich-RP006102

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MSBNK-BGC_Munich-RP006103

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MSBNK-Nihon_Univ-NU000767

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MSBNK-Nihon_Univ-NU000768

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MSBNK-Nihon_Univ-NU000769

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MSBNK-Nihon_Univ-NU000770

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MSBNK-Keio_Univ-KO001954

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MSBNK-Keio_Univ-KO001955

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MSBNK-Keio_Univ-KO001956

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MSBNK-Keio_Univ-KO001957

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splash10-001i-0000900000-fd0e0947a8b4bc70de6f

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splash10-001i-0000900000-e75aadb398804a0ee072

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splash10-001i-0000900000-d19ccabdc3657936c20c

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DSSTox substance ID

1 reference

matched by identifier from

QBYUNVOYXHFVKC-GBURMNQMSA-N

DSSTOX compound identifier

DTXCID601393579

0 references

Guide to Pharmacology Ligand ID

1 reference

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

language of work or name

taurolithocholic acid-3-sulphate (English)

3 October 2016

MeSH descriptor ID

subject named as

Taurolithocholic Acid

1 reference

Medical Subject Headings

MeSH descriptor ID

14 March 2018

D02.455.326.146.100.850.875.925

0 references

D02.886.645.600.055.850.800.925

0 references

D04.210.500.105.225.480.880

0 references

D04.210.500.105.225.900.920

0 references

D04.210.500.221.430.622.900

0 references

D04.210.500.221.430.873.940

0 references

Human Metabolome Database ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

QBYUNVOYXHFVKC-GBURMNQMSA-N

Probes And Drugs ID

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0 references

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Microsoft Academic ID

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Sitelinks

Wikipedia(6 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(1 entry)

commonswiki Category:Taurolithocholic acid

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