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Merck
CN

D3750

Dehydrocholic acid

Synonym(s):

(5β)-3,7,12-Trioxocholan-24-oic acid, 3,7,12-Trioxo-5β-cholanic acid, 5β-Cholanic acid-3,5,12-trione

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About This Item

Empirical Formula (Hill Notation):
C24H34O5
CAS Number:
81-23-2
Molecular Weight:
402.52
EC Number:
201-335-7
UNSPSC Code:
12161900
MDL number:
MFCD00066410
Beilstein/REAXYS Number:
3226734

Key Documents

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InChI

1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

InChI key

OHXPGWPVLFPUSM-KLRNGDHRSA-N

SMILES string

[H][C@@]12CC(=O)CC[C@]1(C)[C@@]3([H])CC(=O)[C@]4(C)[C@H](CC[C@@]4([H])[C@]3([H])C(=O)C2)[C@H](C)CCC(O)=O

description

anionic

mp

238-240 °C

solubility

ethanol: 10 mg/mL

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Biochem/physiol Actions

Bile Acid

Storage Class

11 - Combustible Solids

wgk

WGK 2

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
124K1083
118F0369
106H2537
071K2603
065K0715

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Ruchika Sharma et al.
Bioorganic & medicinal chemistry, 18(18), 6886-6895 (2010-08-18)
The molecular mechanisms and interactions underlying bile acid cytotoxicity are important to understand for intestinal and hepatic disease treatment and prevention and the design of bile acid-based therapeutics. Bile acid lipophilicity is believed to be an important cytotoxicity determinant but
Alfonso Pérez-Garrido et al.
Bioorganic & medicinal chemistry, 17(2), 896-904 (2008-12-06)
This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation
Denis Fourches et al.
Chemical research in toxicology, 23(1), 171-183 (2009-12-18)
Drug-induced liver injury is one of the main causes of drug attrition. The ability to predict the liver effects of drug candidates from their chemical structures is critical to help guide experimental drug discovery projects toward safer medicines. In this

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