Structure Database (LMSD)

HO H O O H H O
Systematic Name
(22R,23S)-3β-hydroxy-23-methyl-17,20-epoxyergost-5-en-22-yl acetate
Synonyms
LM ID
LMST01031271
Formula
C31H50O4
Exact Mass
Calculate m/z
486.37091
Sum Composition
ST 31:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PCYKWPSITMMEFU-GHJDNINHSA-N
InChi (Click to copy)
InChI=1S/C31H50O4/c1-18(2)19(3)20(4)27(34-21(5)32)30(8)31(35-30)16-13-26-24-10-9-22-17-23(33)11-14-28(22,6)25(24)12-15-29(26,31)7/h9,18-20,23-27,33H,10-17H2,1-8H3/t19-,20+,23+,24-,25+,26+,27-,28+,29+,30-,31+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5(O[C@]5(C)[C@H](OC(C)=O)[C@@H](C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Lobophytum (#2646099)
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

Other Databases

PubChem CID
171118644

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 512.94
Topological Polar Surface Area 59.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.84
Molar Refractivity 140.70

Admin

Created at
14th Feb 2022
Updated at
14th Feb 2022