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Chenodeoxycholic acid 3-sulfate

CAT: 0931-TN7652-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7652-01Size:10 mg
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CAS Number
59132-32-0
Target
Endogenous Metabolite
Related Pathways
Metabolism
Bioactivity
Chenodeoxycholic acid 3-sulfate, a bile acid, closely corresponds with the extent of hepatic dysfunction [1].
Smiles
O[C@H]1[C@@]2([C@@]([C@]3(C)[C@](C1)(C[C@H](OS(=O)(=O)O)CC3)[H])(CC[C@@]4(C)[C@]2(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])[H])[H]
Molecular Formula
C24H40O7S
Molecular Weight
472.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Chenodeoxycholic acid 3-sulfate

Chenodeoxycholic acid 3-sulfate is a steroid. It is a conjugate acid of a chenodeoxycholate 3-sulfate(2-).

CAS Number59132-32-0
PubChem CID21252312
IUPAC Name(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H40O7S
Molecular Weight472.6
XLogP4.5
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity823
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKey
WHMOBEGYTDWMIG-BSWAIDMHSA-N
Chemical Structure
2D Structure
2D structure of Chenodeoxycholic acid 3-sulfate
CAS: 59132-32-0
CID: 21252312
Formula: C24H40O7S
MW: 472.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.6
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass472.24947478
Monoisotopic Mass472.24947478
Topological Polar Surface Area130 Ų
Heavy Atom Count32
Formal Charge0
Complexity823
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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