Structure Database (LMSD)

Common Name
Michosterol A
Systematic Name
20S-hydroperoxy-25-acetoxy-23R-methyl-ergost-16-en-3β,5β,6α-triol
Synonyms
LM ID
LMST01031255
Formula
C31H52O7
Exact Mass
Calculate m/z
536.371305
Sum Composition
ST 31:2;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lobophytum (#205095)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)
HNDRHYSJRCQNII-YXKLOTSQSA-N
InChi (Click to copy)
InChI=1S/C31H52O7/c1-18(19(2)27(4,5)37-20(3)32)16-30(8,38-36)25-10-9-23-22-15-26(34)31(35)17-21(33)11-14-29(31,7)24(22)12-13-28(23,25)6/h10,18-19,21-24,26,33-36H,9,11-17H2,1-8H3/t18-,19+,21+,22+,23+,24+,26+,28+,29-,30+,31-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)C([C@](OO)(C)C[C@@H](C)[C@H](C)C(OC(C)=O)(C)C)=CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
163109374

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 551.67
Topological Polar Surface Area 116.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 6.87
Molar Refractivity 147.38

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Created at
7th Feb 2022
Updated at
7th Feb 2022