Structure Database (LMSD)

Common Name
Cholestane-3b,5a,6b,(25R)26-tetrol
Systematic Name
Cholestane-3b,5a,6b,(25R)26-tetrol
Synonyms
LM ID
LMST01010458
Formula
C27H48O4
Exact Mass
Calculate m/z
436.35526
Sum Composition
ST 27:0;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Bile acid biosynthesis in Smith-Lemli-Opitz syndrome bypassing cholesterol: Potential importance of pathway intermediates.,
J Steroid Biochem Mol Biol, 2020
Pubmed ID: 33246156

String Representations

InChiKey (Click to copy)
PFYSRSDOSXYIFG-JKYVJSSTSA-N
InChi (Click to copy)
InChI=1S/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3/t17-,18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@@H](C)CO)CC[C@@]21[H])[H]

Other Databases

PubChem CID
141207061

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 461.38
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.67
Molar Refractivity 125.36

Admin

Created at
20th Jan 2021
Updated at
20th Jan 2021