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
Status
Active
Exact Mass
Calculate m/z
436.35526
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
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]
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
J Steroid Biochem Mol Biol, 2020
Pubmed ID:
33246156
Other Databases
PubChem CID
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