Deoxycholic Acid - Compound Summary (CID 440355)
A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent.
  Table of Contents
 Drug and Chemical Information: (Total:1)
 Properties Computed from Structure:
| Molecular Weight | 392.572 [g/mol] | | Molecular Formula | C24H40O4 | | XLogP3-AA | 4.9 | | H-Bond Donor | 3 | | H-Bond Acceptor | 4 | | Rotatable Bond Count | 4 | | Exact Mass | 392.29266 | | MonoIsotopic Mass | 392.29266 | | Topological Polar Surface Area | 77.8 | | Heavy Atom Count | 28 | | Formal Charge | 0 | | Complexity | 605 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 9 | | Undefined Atom StereoCenter Count | 1 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3, 4,5,6,7,8,9,11,12,14,15,16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC [C@H](C4)O)C)O)C
InChI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-
23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,
28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24?/m1/s1
InChIKey: KXGVEGMKQFWNSR-OHAQSFBXSA-N
Compound Information:
 Substance Information:
Substances: 2 Links
Category: [for same structure substances]
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| Compound ID | 440355 |
| | Molecular Weight | 392.572 [g/mol] |
| | Molecular Formula | C24H40O4 |
| | XLogP3-AA | 4.9 |
| | H-Bond Donor | 3 |
| | H-Bond Acceptor | 4 |
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Literature
