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Trihydroxycholestanoic Acid

CAT: 0931-T37666-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T37666-02Size:5 mg
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CAS Number
547-98-8
Target
Endogenous Metabolite, Others
Related Pathways
Others, Metabolism
Bioactivity
Trihydroxycholestanoic acid is an intermediate in the biosynthesis of cholic acid .1 Elevated plasma levels of trihydroxycholestanoic acid have been found in patients with Zellweger syndrome, a neurological disorder characterized by mutations in PEX genes which result in defects in peroxisome formation.2,3
Smiles
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(O)=O
Molecular Formula
C27H46O5
Molecular Weight
450.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid

3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid is a steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a steroid acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-). It derives from a hydride of a 5beta-cholestane.

CAS Number547-98-8
PubChem CID122312
IUPAC Name(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Molecular FormulaC27H46O5
Molecular Weight450.7
XLogP5.2
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity696
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
CNWPIIOQKZNXBB-VCVMUKOKSA-N
Chemical Structure
2D Structure
2D structure of 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
CAS: 547-98-8
CID: 122312
Formula: C27H46O5
MW: 450.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.7
XLogP35.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass450.33452456
Monoisotopic Mass450.33452456
Topological Polar Surface Area98 Ų
Heavy Atom Count32
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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