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3β-hydroxy-5-Cholestenoic Acid

CAT: 0931-T36124-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0931-T36124-01Size:500 µg
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CAS Number
6561-58-6
Target
Others
Related Pathways
Others
Bioactivity
3β-hydroxy-5-Cholestenoic Acid is one of the metabolites of cholesterol found in high concentrations (40-80 ng/ml) in human circulation.
Smiles
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)C(=CC3)C[C@@H](O)CC4)(CC1)[H])[H])(CC[C@@]2([C@@H](CCCC(C(O)=O)C)C)[H])[H]
Molecular Formula
C27H44O3
Molecular Weight
416.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3beta-Hydroxy-5-cholestenoic acid

3beta-hydroxycholest-5-en-26-oic acid is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a 3beta-hydroxy-Delta(5)-steroid, a monocarboxylic acid, a 3beta-sterol, a steroid acid and a cholestanoid. It is functionally related to a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.

CAS Number6561-58-6
PubChem CID165511
IUPAC Name(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP7.1
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity684
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
WVXOMPRLWLXFAP-AMQKJUDNSA-N
Chemical Structure
2D Structure
2D structure of 3beta-Hydroxy-5-cholestenoic acid
CAS: 6561-58-6
CID: 165511
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP37.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area57.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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