Structure Database (LMSD)

Common Name
24-hydroxy-Muristerone A
Systematic Name
2β,3β,5β,11α,14α,20R,22R-24-octa-hydroxy-cholest-7-en-6-one
Synonyms
LM ID
LMST01010620
Formula
C27H44O9
Exact Mass
Calculate m/z
512.298535
Sum Composition
ST 27:2;O9
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
Dioscorea dumetorum (#167584)
Magnoliopsida (#3398)
Phytoecdysteroids from Dioscorea dumetorum (Kunth) Pax. and their antioxidant and antidiabetic activities.,
Fitoterapia, 2024
Pubmed ID: 38945493

String Representations

InChiKey (Click to copy)
ZXPWVMFTCMOJPG-RGHIJIOFSA-N
InChi (Click to copy)
InChI=1S/C27H44O9/c1-13(2)15(28)9-20(32)25(5,34)19-6-7-26(35)14-8-21(33)27(36)12-17(30)16(29)10-24(27,4)22(14)18(31)11-23(19,26)3/h8,13,15-20,22,28-32,34-36H,6-7,9-12H2,1-5H3/t15?,16-,17+,18+,19-,20+,22+,23+,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2(O)C(=O)C=C3[C@@]([C@H](O)C[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CC(O)C(C)C)C)([H])[C@]21C

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 500.05
Topological Polar Surface Area 178.91
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 9
logP 2.09
Molar Refractivity 133.48

Admin

Created at
10th Jul 2024
Updated at
10th Jul 2024