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2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
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ChemBase ID:
129712
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Molecular Formular:
C26H45NO6S
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Molecular Mass:
499.7036
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Monoisotopic Mass:
499.29675917
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SMILES and InChIs
SMILES:
O=S(=O)(O)CCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@]12C)C
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C
InChI:
InChI=1S/C26H45NO6S/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/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey:
BHTRKEVKTKCXOH-BJLOMENOSA-N
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Cite this record
CBID:129712 http://www.chembase.cn/molecule-129712.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
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IUPAC Traditional name
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Synonyms
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2-[[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic Acid Sodium Salt
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N-(3α,7α-dihydroxy-5β-cholan-24-oyl)taurine Sodium Salt
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12-Deoxycholyltaurine Sodium Salt
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12-Desoxycholyltaurine Sodium Salt
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3α,7α-Dihydroxy-N-(2-sulfoethyl)-5β-cholan-24-amide
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Chenodeoxycholyltaurine Sodium Salt
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Chenyltaurine Sodium Salt
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Taurochenodesoxycholic Acid Sodium Salt
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Taurochenodeoxycholic Acid Sodium Salt
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12-Deoxycholyltaurine
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12-Desoxycholyltaurine
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Chenodeoxycholyltaurine
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Chenyltaurine
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Taurochenodeoxycholic acid
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CAS Number
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PubChem SID
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PubChem CID
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CHEBI ID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-0.99043494
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-0.22602968
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LogD (pH = 7.4)
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-0.22606862
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Log P
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0.80769014
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Molar Refractivity
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130.679 cm3
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Polarizability
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52.81067 Å3
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Polar Surface Area
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123.93 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
TRC
Toronto Research Chemicals -
T008130
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Taurochenodeoxycholic Acid is a bile acid conjugate and metabolite Taurolithocholic Acid (T009100) with antiinflammatory activity. Taurochenodeoxycholic Acid has been shown to inhibit hepatocyte apoptosis through suppression of Bid translocation to mitoch |
PATENTS
PATENTS
PubChem Patent
Google Patent