Deoxycholic acid

CAT: 0286-D01670-01Size: 25 gDry Ice: NoHazardous: No

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CAS Number

83-44-3

Synonyms

7-Deoxycholic acid

Pictogram

07 - Irritant

UDF Signal Word

Warning

MDL Number

MFCD00003673

Hazard Statement

H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.

DOT Name

Not D.O.T.-Regulated

Precautions

P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Deoxycholic Acid

Deoxycholic acid is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a C24-steroid, a dihydroxy-5beta-cholanic acid and a bile acid. It is a conjugate acid of a deoxycholate.

CAS Number	83-44-3
PubChem CID	222528
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,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
Molecular Formula	C24H40O4
Molecular Weight	392.6
XLogP	4.9
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	605

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([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-LLQZFEROSA-N

Chemical Structure

2D Structure

CAS: 83-44-3

CID: 222528

Formula: C24H40O4

MW: 392.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	392.6
XLogP3	4.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	392.29265975
Monoisotopic Mass	392.29265975
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	605
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
N1669-5.1	Deoxycholic acid

Deoxycholic acid

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