Structure Database (LMSD)

H OH OH H H H O HO
Systematic Name
3β, 4β, 20S-trihydroxyergosta-5, 24(28)-dien-16-one
Synonyms
LM ID
LMST01031215
Formula
C28H44O4
Exact Mass
Calculate m/z
444.32396
Sum Composition
ST 28:3;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)
DXJRFNXCCPPILW-ZQJDNUGXSA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-16(2)17(3)9-14-28(6,32)25-23(30)15-21-18-7-8-20-24(31)22(29)11-13-26(20,4)19(18)10-12-27(21,25)5/h8,16,18-19,21-22,24-25,29,31-32H,3,7,9-15H2,1-2,4-6H3/t18-,19+,21+,22+,24-,25+,26-,27+,28+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@H](O)C2=CC[C@@]3([H])[C@]4([H])CC(=O)[C@]([H])([C@@](C)(O)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Heynea trijuga (#1495524)
Magnoliopsida (#3398)
A new ergostane derivative from the leaves of Heynea trijuga Roxburgh.,
Nat Prod Res, 2021
Pubmed ID: 31951483

Other Databases

PubChem CID
171118638

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 470.76
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.68
Molar Refractivity 128.35

Admin

Created at
15th Oct 2021
Updated at
15th Oct 2021