Structure Database (LMSD)

Common Name
3beta-Sulfate-5-Cholestenoic Acid
Systematic Name
3β-sulfoxy-cholest-5-en-26-oic acid
Synonyms
  • 3SCA
LM ID
LMST05020069
Formula
C27H44O6S
Exact Mass
Calculate m/z
496.285861
Sum Composition
ST 27:2;O3;S
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Discovery of A Novel Regulator, 3β-Sulfate-5-Cholestenoic Acid, of Lipid Metabolism and Inflammation.,
Am J Physiol Endocrinol Metab, 2025
Pubmed ID: 40047198

String Representations

InChiKey (Click to copy)
RYEOYOFHGQOFNI-AMQKJUDNSA-N
InChi (Click to copy)
InChI=1S/C27H44O6S/c1-17(6-5-7-18(2)25(28)29)22-10-11-23-21-9-8-19-16-20(33-34(30,31)32)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24H,5-7,9-16H2,1-4H3,(H,28,29)(H,30,31,32)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](OS(O)(=O)=O)C1

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 492.19
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 7.82
Molar Refractivity 131.85

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Created at
8th Apr 2025
Updated at
8th Apr 2025