Structure Database (LMSD)

Common Name
Alfredensterol
Systematic Name
2β,3β-diacetoxy-22R-hydroxy-5α-cholest-7-en-6-one
Synonyms
LM ID
LMST01010616
Formula
C31H48O6
Exact Mass
Calculate m/z
516.34509
Sum Composition
ST 31:4;O6
Status
Active
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
Laurencia alfredensis (#1982689)
Florideophyceae (#2806)
Isolation, Characterization and Antiproliferative Activity of New Metabolites from the South African Endemic Red Algal Species Laurencia alfredensis.,
Molecules, 2017
Pubmed ID: 28333106

String Representations

InChiKey (Click to copy)
YDJFQXQEYWCOLA-RCNOFZQISA-N
InChi (Click to copy)
InChI=1S/C31H48O6/c1-17(2)8-11-26(34)18(3)22-9-10-23-21-14-27(35)25-15-28(36-19(4)32)29(37-20(5)33)16-31(25,7)24(21)12-13-30(22,23)6/h14,17-18,22-26,28-29,34H,8-13,15-16H2,1-7H3/t18-,22+,23-,24-,25+,26+,28+,29-,30+,31+/m0/s1
SMILES (Click to copy)
C12=CC([C@@]3([H])C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1([C@H](C)[C@H](O)CCC(C)C)[H])=O

Other Databases

PubChem CID
163115661

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 537.60
Topological Polar Surface Area 89.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 6.51
Molar Refractivity 142.85

Admin

Created at
11th Jan 2024
Updated at
11th Jan 2024